THEORETICAL-STUDY OF THE N-]PI-ASTERISK TRANSITIONS IN HYDROGEN-BONDED FORMALDEHYDE COMPLEXES

被引：16

作者：

DIMITROVA, Y ^{[1
]}

PEYERIMHOFF, SD ^{[1
]}

机构：

[1] BULGARIAN ACAD SCI,INST ORGAN CHEM,BU-1040 SOFIA,BULGARIA

来源：

CHEMICAL PHYSICS LETTERS | 1994年 / 227卷 / 4-5期

关键词：

D O I：

10.1016/0009-2614(94)00855-8

中图分类号：

O64 [物理化学（理论化学）、化学物理学];

学科分类号：

070304 ; 081704 ;

摘要：

MRD-CI calculations have been carried out for hydrogen-bonded complexes involving formaldehyde and a series of proton donors of varying strengths: N=COH, NH=CHOH, CH2=CHOH and H2O. The energies for the singlet and triplet n --> pi* states of the various complexes are calculated and the shift in the transition energy due to hydrogen bonding is evaluated. The shift leads to higher transition energies; its magnitude is found to be inversely proportional to the strength of the hydrogen bond. The influence of a second proton-donor molecule on the transition energy is investigated.

引用

页码：384 / 389

页数：6

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