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LCAO – MO studies on hydrogen bonding: The interaction between carbonyl and hydroxyl groups
Author(s) -
Schuster Peter
Publication year - 1969
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.560030608
Subject(s) - chemistry , hydrogen bond , dimer , formic acid , cndo/2 , formaldehyde , water dimer , molecule , linear combination of atomic orbitals , computational chemistry , hydrogen , molecular orbital , organic chemistry
Potential curves that show the energy dependence of hydrogen bonds between carbonyl and hydroxyl groups on the OH bond length, on the distance between the molecules, and on the angle between the functional groups have been calculated with the CNDO /2 method. The results are presented for a small model system–formaldehyde/water—and for the dimer of formic acid. Good agreement is obtained with the available experimental data. The influence of the molecular geometry on the calculated results is discussed.