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Molecular structure and polarity of the C3NH carbene (1992)

Da Silva, João Bosco P. ; Ramos, Mozart N.

New York, NY : Wiley-Blackwell

International Journal of Quantum Chemistry 43 (1992), S. 215-219

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ISSN: 0020-7608

Keywords: Computational Chemistry and Molecular Modeling ; Atomic, Molecular and Optical Physics

Source: Wiley InterScience Backfile Collection 1832-2000

Topics: Chemistry and Pharmacology

Notes: Ab initio MP2/4-31G** calculations indicate that the most stable form of C3NH is bent and singlet and that the linear structure corresponds to a maximum. The effect of changing the CNH angle on the total energy is slight, but it is quite pronounced on the molecular polarity. The wider angle tends to increase the polarity of C3NH. MP2/4-31G** calculations predict a difference of polarity between linear and bent structures of 0.8 D.

Additional Material: 2 Ill.

Type of Medium: Electronic Resource

URL: http://dx.doi.org/10.1002/qua.560430205

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