ZIB

Hits per page

hit 1 - 1 | 1 hit

Sorting

Electronic Resource

Conformational preferences of XONO2 systems (X = H, F, Cl, CH3) from ab initio techniques (1991)

Smith, Brian J. ; Marsden, Colin J.

New York, NY [u.a.] : Wiley-Blackwell

Journal of Computational Chemistry 12 (1991), S. 565-574

add to mindlist on the mindlist

Details

ISSN: 0192-8651

Keywords: Computational Chemistry and Molecular Modeling ; Biochemistry

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology , Computer Science

Notes: Ab initio SCF and MP2 methods have been used to calculate the geometries and relative energies of both planar and nonplanar rotamers of several nitrates with a DZP basis set. The planar arrangement of atoms is found to be the lower energy configuration in all cases. The interconversion between rotamers is analyzed by partitioning the contributions to the total SCF energy in a variety of ways.

Additional Material: 4 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/jcc.540120506

Permalink

Library	Location	Call Number	Volume/Issue/Year	Availability

Others were also interested in ...

Paper (German National Licenses)

Fulltext

hit 1 - 1 | 1 hit