A molecular mechanics valence force field for sulfonamides derived by ab initio methods
- Univ. of Illinois, Chicago (United States)
- DowElanco, Walnut Creek, CA (United States)
Molecular mechanics valence force field parameters for the sulfonamide group, SO[sub 2]NH, have been derived from ab initio calculations at the RHF/6-31G* level of theory. The force field parameters were designed to be used in conjunction with existing parameters from the MM2/MMP2 force field. The new parameters are demonstrated to accurately reproduce the ab initio optimized geometries of four molecules that contain the sulfonamide group. The strategy used in force field parametrization is discussed. The conformational flexibility of the sulfonamide group has been investigated. Calculations at the RHF/6-31G* level reveal the existence of two stable conformers and that interconversion is achieved by nitrogen inversion rather than rotation about the S-N bond. The energetic effects of expanding the basis set to 6-31G** and of including MP2 and MP3 corrections for electron correlation are discussed. The geometries and Mulliken charges for the ab initio optimized structures are also reported.
- OSTI ID:
- 6837346
- Journal Information:
- Journal of Physical Chemistry; (United States), Vol. 95:24; ISSN 0022-3654
- Country of Publication:
- United States
- Language:
- English
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Related Subjects
ORGANIC
PHYSICAL AND ANALYTICAL CHEMISTRY
SULFONAMIDES
MOLECULAR MODELS
BOND LENGTHS
DIPOLE MOMENTS
HARTREE-FOCK METHOD
MOLECULAR STRUCTURE
THEORETICAL DATA
AMIDES
ANTI-INFECTIVE AGENTS
ANTIMICROBIAL AGENTS
CALCULATION METHODS
DATA
DIMENSIONS
DRUGS
INFORMATION
LENGTH
MATHEMATICAL MODELS
NUMERICAL DATA
ORGANIC COMPOUNDS
ORGANIC NITROGEN COMPOUNDS
ORGANIC SULFUR COMPOUNDS
400201* - Chemical & Physicochemical Properties