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  • 1
    Electronic Resource
    Electronic Resource
    Screened Coulomb potential based implicit solvent model: Formulation and parameter development (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 69 (1998), S. 57-64 
    Details
    ISSN: 0020-7608
    Keywords: implicit solvent models ; screened Coulomb potential ; solvation energies, distance dependent dielectric screening ; Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An implicit solvent model (ISM) for use in molecular mechanics, Monte Carlo, and molecular dynamics simulations on proteins and nucleic acids is proposed that is based on describing the electrostatic component with a screened Coulomb potential (SCP). The SCP has been extended so that both the electrostatic interaction energies and the self-energy terms are included in the solvation energy where the latter has been calculated from the integral Born equation. In addition, the SCP is generalized to allow an accounting of the positional dependence of the interactions between charges in a dielectric. To test the potential of the method to provide a reliable and fast implicit description of solvent, a parameter set has been determined to calculate hydration free energies of a group of small-molecule analogs for neutral amino acid residues. Comparison of the calculated with experimental hydration energies of 18 molecules yields a correlation greater than 0.99, demonstrating the feasibility of the method to form the basis of an ISM. A parameter set based solely on hydration energies is not sufficient to account for the considerably different physical conditions found for a solute in the protein “solvent.” Methods are explored for further generalizing the parameters to account for macromolecular structure, and it is shown that it may be possible to find a positional function of the coordinates that correlates well with the fraction of each amino acid residue buried in the macromolecule. Such a function would reduce computing time by replacing the need for repetitive calculations of the solvent-accessible surface area (and its derivatives in the case of molecular dynamics simulations) with a simple function of the coordinates.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 69: 57-64, 1998
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
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  • 2
    Electronic Resource
    Electronic Resource
    Substituierte Alkinyle als axiale Liganden an häminähnlich gebundenem Eisen(III) - Einordnung in eine spektrochemische SerieHerrn Professor Dr. E. Hoyer zum 60. Geburtstag gewidmet (1991)
    New York, NY : Wiley-Blackwell
    Journal für Praktische Chemie/Chemiker-Zeitung 333 (1991), S. 423-430 
    Details
    ISSN: 0021-8383
    Keywords: Chemistry ; Organic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Substituted Alkinyles as Axial Ligands at Hemine Like Bound Iron(III) - Incorporation into a Spectrochemical Series.Substituted lithium alkynyles Li—C≡C—R (R = tBu, Ph, p-Cl—C6H4, Me3Si, iPr3Si, Ph3Si) react with the hemine like macrocyclic iron(III) complex 6,13-di(ethoxycarbonyl)-5, 14-dimethyl-1, 4, 8, 11-tetraazatetradeca-4,6,12,14-tetraenato[2-]iron(III)-iodide (formula 2;) in tetrahydrofuran to form anionic low-spin di-adducts [fe(C≡C—R)2]-. The incorporation of the alkynyles into a spectrochemical series of the axial ligands (studied by the sharp equatorial-ligand-to-metal CT absorption band) results in the wavelength-sequence (nm): OH- (≍ 510) « N3- (≍ 625) 〈 tBu—C≡C- (664) 〈 NH3 (666) 〈 Ph—C≡C- (692) 〈 Ph—NH2 (695) 〈 Me3Si—C≡C- (698) 〈 SCN- (713) 〈 Ph3Si—C ≡ C- (716) 〈 CN- (739) 〈 4-picoline (759) 〈 pyridine (765) 〈 nicotinamide (776) 〈 methylnicotinat (788) 〈 pyrazine (798) and points to a significant π-acceptor ability of the silyl substituents.
    Additional Material: 2 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/prac.19913330307
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  • 3
    Electronic Resource
    Electronic Resource
    Über Reaktionsprodukte des Formimidiumchlorid- und Chlorformimidiumchlorid-hexachleroantimonats(V) mit Wasser und AlkoholenProfessor J. Goubeau zum 65. Geburtstage am 31. März 1966 gewidmet (1966)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 344 (1966), S. 113-124 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Formamidium hexachloroantimonate(V), formimidiumalkylate hexachloroantimonates(V) and the fully and partially deuterated derivatives of this salts were prepared by reaction of formimidiumchloride hexachloroantimonate(V) (I) or its fully deuterated dervative with water, deuteriumoxide, alcohols and O-d1-alcohols. The infrared spectra of the endproducts of the above mentioned reactions were taken and discussed with regard to the linkage with in the cations. In the same manner imidium-carbonic acid-dialkylate hexachloroantimonates(V) were prepared by reaction of chlorformimidiumchloride hexa-chloroantimonate(V) (VIII) with alcohols and the infrared spectra assigned in the NaCl range.
    Notes: Durch Umsetzung des Formimidiumchlorid-hexachloroantimonats(V) (I) und seines volldeuterierten Derivats mit Wasser, Deuteriumoxid, Alkoholen und O-d1-Alkoholen wurden das Formamidium-hexachloroantimonat(V), Formimidiumalkylester-hexachloro-antimonate(V) sowie voll- und teildeuterierte Derivate dieser Salze erhalten, deren IR-Spektren zugeordnet und hinsichtlich der Bindungsverhältnisse in den Kationen diskutiert wurden. In Analogie hierzu lieferte die Umsetzung des Chlorformimidiumchlorid-hexachloroantimonats(V) (VII) mit Alkoholen Imidiumkohlensäure-dialkylester-hexa-chloroantimonate (V), deren IR-Spektren im NaCl-Bereich ebenfalls zugeordnet wurden.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19663440302
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  • 4
    Electronic Resource
    Electronic Resource
    Reaktionsprodukte aus Chlormethoxiphosphinen und Antimon(V)-chlorid. Schwingungsspektren der 1:1 Addukte aus Methoxiphosphorylverbindungen und Antimon(V)-chlorid (1976)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 422 (1976), S. 266-272 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Reaction Products of Chloromethoxiphosphines and Antimony (V) Chloride. Vibrational Spectra of the 1:1-adducts of Methoxiphosphoryl Compounds and Antimony (V) ChlorideChloromethoxiphosphines react with antimony(V) chloride in a redox process to yield the chloromethoxiphospllonium hexachloroantimonates(V) (CH3O)3PCl2+SbCl6- (II) and CH3OPCl3+SbCl6- (III). II, III, (CH3O)3PCl+SbCl6-(1) and (CH3O)4P+SbCl6- eliminate easily methyl chloride and give the addition compounds OP(OCH3)3·SbCl5(IV), OPCl(OCH3)2 · SbCl5 (V), OPCl2(OCH3)·SbCl5 (VI) and OPCl3·SbCl5 (VII). The vibrational spectra of IV, V nnd VI are discussed.
    Notes: Chlormethoxiphosphine reagieren mit Antimon(V)-chlorid in einer Redoxreaktion zu Chlormethoxiphosphonium-hexachloroantimonaten(V) (CH3O)2PCl2+SbCl6-(II) und CH3OPCl3+SbCl6-(III). II, III, (CH3O)3PCl+SbCl6 (I) und (CH3O)4P+SbCl6 spalten leicht Methylchlorid ab und gehen in die 1:1-Additionsverbindungen OP(OCH3)3 · SbCl5 (IV), OPCl(OCH3)2 · SbCl5 (V), OPCl2(OCH3) · SbCl5 (VI) und OPCl3 · SbCl5 (VII) über. Die Schwingungsspektren von IV, V und VI werden diskutiert.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19764220311
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  • 5
    Electronic Resource
    Electronic Resource
    Untersuchungen über das Reaktionsverhalten von Antimonpentachlorid. III [1]. Zur Reaktion von Antimon (V)-chlorid mit Methylisocyanat (1976)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 424 (1976), S. 287-295 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Studies on the Reactivity of Antimony Pentachloride. III. The Reaction of Antimony(V) Chloride and MethylisocyanateMethylisocyanate CH3NCO reacts with SbCl5 in boiling CCl4 by an insertion-reaction to a product of the formula C5H6Cl9N2O2Sb I, which has the chlorformamidinium-structure (Cl—C(O)—N(CH3)—CCl—N(CH3)—C(O)—Cl)⊕SbCl6⊖. Hydrolysis of I yields the heterocycle C5H6N2O4 II. The reaction with methanol gives (CH3—NH—CCl—NH—CH3)⊕SbCl6⊖ III and (CH3—NH—CCl—N(CH3)—C(O)—OCH3)⊕SbCl6⊖ IV. The i.r. and Raman spectra of the compounds I, III and IV are discussed.
    Notes: Methylisocyanat CH3NCO reagiert in der Siedehitze mit Antimonpentachlorid SbCl5 und Tetrachlorkohlenstoff CCl4 in einer Einschiebungs-Reaktion zu einem Produkt der Summenformel C5H6Cl9N2O2Sb I mit Chlorformamidinium-Struktur (Cl—C(O)—N(CH3)—CCl—N(CH3)—C(O)—Cl)⊕SbCl6⊖. Bei der Hydrolyse von I entsteht der Heterocyclus C5H6N2O4 II. Die Alkoholyse mit Methanol ergibt (CH3—NH—CCl—NH—CH3)⊕SbCl6⊖ III und (CH3—NH—CCl—N(CH3)—C(O)—OCH3)⊕SbCl6 IV. Eine Zuordnung der IR- und Raman-Spektren von I, III und IV wird vorgeschlagen.
    Additional Material: 4 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19764240313
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  • 6
    Electronic Resource
    Electronic Resource
    Chloroantimon(V)-phosphate (1977)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 428 (1977), S. 209-221 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Chloroantimony(V) PhosphatesThe 1:1 adducts of alkoxiphosphoryl compounds and antimony(V) chloride eliminate alkylchloride to yield the dimere tetrachloroantimony(V) phosphates [Cl4SbO2PCl2]2 I, [Cl4SbO2P(OCH3)Cl]2 II, [Cl4SbO2P(OCH3)2]2 III, [Cl4SbO2P(OC2H5)Cl]2 IV, [Cl4SbO2P(OC2H5)2]2 V and the tetramere trichloroantimony(V) phosphates [Cl3SbO3POCH3]4 VI resp. [Cl3SbO3POC2H5]4 VII. III can also be prepared by reaction of K+O2P(OCH3)2- with SbCl5. The vibrational spectra, the 1H- and the 31P-n.m.r. data of II, IV, V, VI and VII are communicated.
    Notes: Durch Alkylchloridelimineriung aus 1:1-Addukten aus Alkoxyphosphorylverbindungen und Antimon(V)-chlorid lassen sich die dimeren Tetrachloroantimon(V)-phosphate [Cl4SbO2PCl2]2 I, [Cl4SbO2P(OCH3)Cl]2 II, [Cl4SbO2P(OCH3)2]2 III, [Cl4SbO2P(OC2H5)Cl]2, IV, [Cl4SbO2P(OC2H5)]2 V sowie die tetrameren Trichloroantimon(V)-phosphate [Cl3SbO3POCH3]4 VI und [Cl3SbO3POC2H5]4 VII darstellen. III wurde auch durch Umsetzung von K+O2P(OCH3)2- mit SbCl5 erhalten. Die Schwingungsspektren von II, IV, V, VI und VII sowie die 1H- und die 31P-NMR-Daten werden mitgeteilt.
    Additional Material: 3 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19774280126
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  • 7
    Electronic Resource
    Electronic Resource
    d, h-μ-Hydrogensulfato-e-μ-hydroxo-f-μ-oxo-bis[trichloroantimon(V)] (1982)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 495 (1982), S. 165-176 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: d, h-μ-Hydrogensulfato-e-μ-hydroxo-f-μ-oxo-bis[trichloroantimony(V)]The title compound I can be prepared by reaction of SbCl5 · H2O and H2SO4. By specified reaction conditions the compounds I · 1.5 H2O and I · 2 H2O can be isolated. Their crystal and molecular structure was determined by X-ray analysis. The vibrational spectra of I are assigned and discussed.
    Notes: Die Titelverbindung I läßt sich darstellen aus SbCl5 · H2O und H2SO4. Unter bestimmten Reaktionsbedingungen wurden Kristalle der Zusammensetzung I · 1,5 H2O und I · 2 H2O erhalten, deren Kristall- und Molekülstrukturen mittels Röntgenstrahlen ermittelt wurden. Die Schwingungsspektren von I werden zugeordnet und diskutiert.
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19824950117
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  • 8
    Electronic Resource
    Electronic Resource
    d, h-μ-Methylsulfato-e-μ-methoxo-f-μ-oxo-bis[trichloroantimon(V)]. Struktur und Spektren (1982)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 495 (1982), S. 177-185 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: d, h-μ-Methylsulfato-e-μ-methoxo-f-μ-oxo-bis[trichloroantimony(V)]. Structure and SpectraAntimony(V) chloride reacts with methanol and sulfuric acid to the title compound I. I is obtained by reaction of tetrachloroantimony(V) methoxide and sulfuric acid or by reaction of bis[tetrachloroantimony(V)] sulphate and methanol. The crystal and molecular structure of I was determined by X-ray methods. The vibrational spectra are shortly discussed.
    Notes: Antimon(V)-chlorid reagiert mit Methanol und Schwefelsäure unter Bildung der Titelverbindung I. I entsteht auch durch Umsetzung von dimerem Tetrachloroantimon(V)-methoxid mit Schwefelsäure oder aus Bis[tetrachloroantimon(V)]-sulfat und Methanol. Die Kristall- und Molekülstruktur von I wurde durch Röntgenbeugung ermittelt. Die Schwingungsspektren werden kurz diskutiert.
    Additional Material: 1 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19824950118
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  • 9
    Electronic Resource
    Electronic Resource
    Massenspektren von Dialkylaminostibanen (1985)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 520 (1985), S. 160-166 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: Mass Spectra of Dialkylaminostibanes.The dialkylaminostibanes Cl2SbNMe2 (1), ClSb(NMe2)2 (2), Sb(NMe2)3 (3), Sb(NEt2)3 (4), and ClSbOMeNMe2 (5) were examined by mass spectrometry. The mass spectra were discussed and mechanisms and pathes of fragmentation proposed.
    Notes: Die Dilkylaminostibane Cl2SbNMe2 (1), ClSb(NMe2)2 (2), Sb(NMe2)3 (3), Sb(NEt2)3 (4), und ClSbOMeNMe2 (5) werden massenspektrometrisch untersucht. Die Massenspektren werden diskutiert und Fragmentierungswege sowie -mechanismen vorgeschlagen.
    Additional Material: 3 Tab.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19855200119
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  • 10
    Electronic Resource
    Electronic Resource
    N,N′-substituierte Dimethylbenzamidine C6H5C(NCH3)2ElCl4 (El = P, As, Sb) Strukturen und SpektrenProfessor Josef Goubeau zum 85. Geburtstage am 31. März 1986 gewidmet (1986)
    Weinheim : Wiley-Blackwell
    Zeitschrift für anorganische Chemie 533 (1986), S. 55-64 
    Details
    ISSN: 0044-2313
    Keywords: Chemistry ; Inorganic Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Description / Table of Contents: N, N′ substituted Dimethylbenzamidines C6H5C(NCH3)2ElCl4(El = P, As, Sb). Structures and SpectraThe crystal and molecular structure of C6H5C(NCH3)2ElCl4 (El = P (1), As (2), Sb (3)) are determined by X-ray method. The fine differences in the structures are analysed. The 1H, 31P, and 13C NMR data are communicated. 1, 2, and 3 are examined by mass spectrometry. The different intensities of the fragments are discussed and fragmentation mechanisms are proposed.
    Notes: Die Kristall- und Molekülstruktur von C6H5C(CNH3)2ElCl4 (El = P (1), As (2), Sb (3)) wird röntgenstrukturanalytisch ermittelt. Die Struktureigenheiten werden diskutiert. Die 1H-, 31P- und 13C-Kernresonanzdaten werden mitgeteilt. Von 1 - 3 wurden Massenspektren angefertigt. Die unterschiedliche Häufigkeit der Bruchstücke wird diskutiert und für einige Ionen werden Bildungswege vorgeschlagen.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/zaac.19865330208
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