期刊
CHEMICAL PHYSICS LETTERS
卷 342, 期 3-4, 页码 417-424出版社
ELSEVIER SCIENCE BV
DOI: 10.1016/S0009-2614(01)00599-1
关键词
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The mass-resolved spectrum indicates that only one conformation contributes to sharp peaks observed in the S-1 <-- S-0 resonance two-photon ionization (R2PI) spectrum. However, geometry optimizations at the MP2/cc-pVDZ level suggest that two conformational isomers are stable: a head-to-head conformation with a single NH . . .N hydrogen bond and a head-to-tail conformation with double NH2. . . pi hydrogen bonds. The calculations show that the head-to-tail conformation is more stable by 1.18 kcal mol(-1). (C) 2001 Elsevier Science B.V. All rights reserved.
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