Singh, A. K. published the artcileNear ab initio quality molecular electrostatic potential maps using hybridization displacement charges at PM3 level and effects of geometrical changes in amino groups, Quality Control of 17236-59-8, the publication is International Journal of Quantum Chemistry (2001), 82(6), 299-312, database is CAplus.
Charge distributions, dipole moments, and mol. electrostatic potentials (MEP) around several mols. consisting of carbon, nitrogen, oxygen, fluorine, sulfur, and chlorine atoms were studied using the PM3 semiempirical method and the results compared with those obtained using ab initio calculations at the RHF/6-31G** level. Relative MEP values near different atoms can be obtained using hybridization displacement charges (HDC) obtained by employing PM3 d. matrixes that usually agree quite satisfactorily with the ab initio ones. Positions of ab initio MEP min. are correctly located and the corresponding relative MEP values usually correctly predicted using the PM3(HDC) charges distributed continuously in three dimensions according to the forms of squares of valence s AOs. The necessary parameters for HDC calculations using the PM3 method were optimized. Within the frameworks of both PM3 and AM1 methods the π electrons or lone pairs associated with amino group nitrogen atoms and ring atoms can be satisfactorily treated in different situations.
International Journal of Quantum Chemistry published new progress about 17236-59-8. 17236-59-8 belongs to alcohols-buliding-blocks, auxiliary class Thiophene,Alcohol, name is Thiophen-3-ol, and the molecular formula is C13H26N2, Quality Control of 17236-59-8.
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