Library

X
feed icon rss

Your email was sent successfully. Check your inbox.

An error occurred while sending the email. Please try again.

Proceed reservation?

Export
  • 1
    Electronic Resource
    Electronic Resource
    Importance of correlation-gradient geometry optimization for molecular conformational analyses (1992)
    s.l. : American Chemical Society
    Journal of the American Chemical Society 114 (1992), S. 5369-5377 
    Details
    ISSN: 1520-5126
    Source: ACS Legacy Archives
    Topics: Chemistry and Pharmacology
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1021/ja00039a057
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 2
    Electronic Resource
    Electronic Resource
    Ab initio SCF investigation of the intramolecular hydrogen bonding in δ-aminopentanoic acid (1995)
    Springer
    Structural chemistry 6 (1995), S. 15-24 
    Details
    ISSN: 1572-9001
    Keywords: δ-aminopentanoic acid ; amine-acid interaction ; hydrogen bond ; ab initio ; structure
    Source: Springer Online Journal Archives 1860-2000
    Topics: Chemistry and Pharmacology
    Notes: Abstract The potential energy surface of the neutral form ofδ-aminopentanoic acid was investigated by means of ab initio 4-31G SCF calculations. Four symmetry unique local minima are stabilized by an intramolecular O-H ⋯ NH2 hydrogen bond. The geometries, energies, and wave numbers of these conformers are reported. The hydrogen bond is discussed with respect to all reactions of these conformers and in comparison with the homologues glycine,Β-alanine, andγ-aminobutyric acid and also with the bimolecular adducts between formic acid, acetic acid, and propionic acid, on the one hand, and ammonia, methylamine, and ethylamine, on the other hand.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1007/BF02263524
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 3
    Electronic Resource
    Electronic Resource
    Comparative ab initio SCF conformational study of 4-chloro-indole-3-acetic acid and indole-3-acetic acid phytohormones (auxins) (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 60 (1996), S. 1727-1733 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: An ab initio conformational analysis of 4-chloroindole-3-acetic acid was performed at the RHF/6-311G * * level. The mirror symmetrical conformer (in which the indole ring is coplanar with the COOH group) is most stable; next in energy are the two conformers with the C - COOH fragment perpendicular to the indole ring with relative energies of 2.72 and 6.69 kJ/mol. H(SINGLEBOND)Cl hydrogen bonding results in only a minor stabilization. The results are combined with those obtained earlier for indole-3-acetic acid and recent biological data regarding auxin (growth hormone) activity. From this, assumptions concerning the biologically active conformation are drawn. © 1996 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 4
    Electronic Resource
    Electronic Resource
    RHF conformational analysis of the auxin phytohormones n-ethyl-indole-3-acetic acid (n=4, 5, 6) (1998)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 70 (1998), S. 1169-1175 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: RHF/6-31G* investigations of 4-, 5-, and 6-ethyl(Et)-indole-3-acetic acid (IAA) yielded 11 symmetry-unique local minima with syn-periplanar orientation of the —COOH group for each of these compounds. The global minima are of C1 symmetry in all cases. Comparison with earlier results shows that ethylation or chlorination in position 5 or 6 introduces only minor changes on the orientation of the acetic acid side group, with no effect on the reaction paths related to this group. For 4-Et-IAA, the deviations from unsubstituted IAA are larger but preserve the pattern of reaction paths that is present in unsubstituted IAA, which is in contrast to 4-Cl-IAA, where local minima and reaction paths are completely different.   © 1998 John Wiley & Sons, Inc. Int J Quant Chem 70: 1169-1175, 1998
    Additional Material: 5 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 5
    Electronic Resource
    Electronic Resource
    Intramolecular hydrogen bonding in neutral glycine, β-alanine, γ-aminobutyric acid, and δ-aminopentane acid (1990)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 38 (1990), S. 45-53 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The geometries of those conformations of glycine, β-alanine, γ-aminobutyric acid, and δ-aminopentane acid, which are stabilized by an intramolecular hydrogen bond between the NH2-group and the COOH-group, have been optimized with ab initio SCF calculations. The 4-31G basis set was employed in this study. Geometry data and calculated vibration frequencies are given, and the effect of the ring size on H-bond formation is discussed.
    Additional Material: 6 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560381708
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 6
    Electronic Resource
    Electronic Resource
    Ab initio SCF investigation of the potential energy surface of 4-aminobutanol (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 479-490 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Results of an ab initio SCF (4-31G) study of the potential energy surface of 4-aminobutanol are reported. Four different intramolecular hydrogen bonds are present in the various local minima: N … H—O, N—H … O, C4—H … O, N … H—C1. These interactions are discussed and compared with those present in the homologues 3-aminopropanol and 2-aminoethanol. © 1993 John Wiley & Sons, Inc.
    Additional Material: 4 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480846
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 7
    Electronic Resource
    Electronic Resource
    On the role of polarization functions in SCF calculations of glycine and related systems with intramolecular hydrogen bonding (1992)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 44 (1992), S. 15-26 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Ab initio SCF results for glycine, which were obtained with different basis sets, are compared with the analogous results for glycine amide and β-alanine. Only minimal changes occur for the electron densities along the intramolecular H2N⃛H—O hydrogen bond, but major differences in the description of nonbonded interactions become evident upon inclusion of polarization functions. © 1992 John Wiley & Sons, Inc.
    Additional Material: 2 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560440706
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 8
    Electronic Resource
    Electronic Resource
    Basis set dependence of ab-initio calculated vibration frequencies (1993)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 48 (1993), S. 331-341 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: Vibration frequencies for 2-aminoethanol, neutral glycine, glycolic acid, n-propylamine, n-propanol, and propionic acid were calculated on the ab-initio RHF level with a variety of standard basis sets including polarization and diffuse functions. Experimental frequencies, if available, are compared with these data and basis set suitability is discussed on the basis of this comparison. © 1993 John Wiley & Sons, Inc.
    Additional Material: 12 Ill.
    Type of Medium: Electronic Resource
    URL: http://dx.doi.org/10.1002/qua.560480834
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
    Fulltext
  • 9
    Electronic Resource
    Electronic Resource
    Ab initio and molecular mechanics conformational analysis of neutral L-proline (1997)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 65 (1997), S. 1033-1045 
    Details
    ISSN: 0020-7608
    Keywords: Chemistry ; Theoretical, Physical and Computational Chemistry
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The energetically low-lying parts of the potential energy surface of L-proline were investigated by ab initio (RHF/6-311++G∗∗) calculations. The results are discussed with respect to the parametrization of the MM3 force field and in comparison with those obtained earlier for glycine and α-alanine, on the one hand, and for N-acetyl-L-proline amide, on the other hand.   © 1997 John Wiley & Sons, Inc. Int J Quant Chem 65: 1033-1045, 1997
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
  • 10
    Electronic Resource
    Electronic Resource
    Ab initio SCF structure investigation of β-hydroxypropionic acid and 3-aminopropionamide (1996)
    New York, NY : Wiley-Blackwell
    International Journal of Quantum Chemistry 57 (1996), S. 929-941 
    Details
    ISSN: 0020-7608
    Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics
    Source: Wiley InterScience Backfile Collection 1832-2000
    Topics: Chemistry and Pharmacology
    Notes: The potential energy surfaces of β-hydroxypropionic acid and 3-aminopropionamide have been investigated by means of RHF/4-31G calculations. Structures, reaction paths for internal rotations, and the respective energy barriers are reported. The influence of the various intramolecular interactions on structural and energetical properties is shown and compared to the results previously obtained for β-alanine. © 1996 John Wiley & Sons, Inc.
    Additional Material: 7 Ill.
    Type of Medium: Electronic Resource
    Library Location Call Number Volume/Issue/Year Availability
    BibTip Others were also interested in ...
    Paper (German National Licenses)
Close ⊗
This website uses cookies and the analysis tool Matomo. More information can be found here...