TY - JOUR
T1 - Improvement of the hydrogen bonding correction to MNDO for calculations of biochemical interest
AU - Goldblum, Amiram
PY - 1987/9
Y1 - 1987/9
N2 - Recent suggestions for correcting HAcceptor interactions within MNDO, together with results of crystallographic analysis, were used to modify this SCF semiempirical calculation for multiple hydrogen bonded associations. Thermodynamic profiles for model systems of biochemical interest such as H2OH2O, hydration of neutral and charged molecules, dimerizations and proton transfers show the advantages of this method. Its treatment of charges, bonding, geometries, energetics and vibrational frequencies is shown to be comparable to ab initio calculations with various basis sets. However, basic MNDO deficiencies and criteria applied for H‐bonding result in some too high barriers for proton transfers.
AB - Recent suggestions for correcting HAcceptor interactions within MNDO, together with results of crystallographic analysis, were used to modify this SCF semiempirical calculation for multiple hydrogen bonded associations. Thermodynamic profiles for model systems of biochemical interest such as H2OH2O, hydration of neutral and charged molecules, dimerizations and proton transfers show the advantages of this method. Its treatment of charges, bonding, geometries, energetics and vibrational frequencies is shown to be comparable to ab initio calculations with various basis sets. However, basic MNDO deficiencies and criteria applied for H‐bonding result in some too high barriers for proton transfers.
UR - http://www.scopus.com/inward/record.url?scp=84988119900&partnerID=8YFLogxK
U2 - 10.1002/jcc.540080612
DO - 10.1002/jcc.540080612
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AN - SCOPUS:84988119900
SN - 0192-8651
VL - 8
SP - 835
EP - 849
JO - Journal of Computational Chemistry
JF - Journal of Computational Chemistry
IS - 6
ER -