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Ab initio studies of hydrogen bond formation in methyl cyanide or methyl isocyanide and methanol systems
Author(s) -
Tang TingHua,
Fu XiaoYuan
Publication year - 1983
Publication title -
international journal of quantum chemistry
Language(s) - English
Resource type - Journals
SCImago Journal Rank - 0.484
H-Index - 105
eISSN - 1097-461X
pISSN - 0020-7608
DOI - 10.1002/qua.560240305
Subject(s) - chemistry , ab initio , hydrogen bond , computational chemistry , isocyanide , basis set , ab initio quantum chemistry methods , hydrogen , gaussian orbital , molecular orbital , density functional theory , molecule , stereochemistry , organic chemistry
CH 3 CN ⃛ HOCH 3 and CH 3 NC ⃛ HOCH 3 hydrogen‐bonded systems have been studied theoretically by ab initio MO methods using a 4–31 G basis set at their equilibrium geometries. The stabilization energies of these hydrogen bonds are 5.4 and 5.9 kcal/mol, respectively. The nature of these hydrogen bonds is discussed in the light of frontier orbital theory and the topological properties of the charge density of the chemical bond.