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Molecular orbital studies of hydrogen bonds

✍ Scribed by Suehiro Iwata; Keiji Morokuma


Publisher
Springer
Year
1977
Tongue
English
Weight
869 KB
Volume
44
Category
Article
ISSN
1432-2234

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πŸ“œ SIMILAR VOLUMES


Molecular orbital studies of hydrogen bo
✍ Suehiro Iwata; Keiji Morokuma πŸ“‚ Article πŸ“… 1973 πŸ› Elsevier Science 🌐 English βš– 415 KB

Ab initio calculations for the interacting system of lower excited states of planar and bent HzCO with B?O have been carried out with a minimum basis set, using the recently proposed electron-hole potential method The blue shifts of the n-z\* transition are evaiuated as I100 and 142Q cm-\* ' .or th

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## Abstract The total dipole moments, molecular energies, and π‐electron densities for the linear and orthogonal pyrrole ⃛acetonitrile hydrogen‐bonded complexes were studied in the __ab initio__ valence bond framework using the minimal STO‐3G basis set. That the orthogonal conformation, although sl

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SCF molecular orbital calculations using INDO method have been performed for dimethyl nitroxide (DMNO)-methanol and DMNO-acetylene hydrogen bond systems. Negative spin densiw on the hydroql proton of methanol which has been confirmed by our previous NBIR studies was reproduced only for the model whe

Characteristics of the Watson-Crick type
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Characteristics of the Watson-Crick-type hydrogen-bonded base pairs, thymine-adenine and cytosineguanine, are presented. These were established using an ab initio molecular orbital method. Base-base interactions are revealed to have dominant roles in the structures of nucleic acids and also in their