Structures and properties of [CN⋯CN-] coupling system in doublet state

Journal of Molecular Structure: THEOCHEM

Volumn 677, Issue 1-3, 2004, Pages 39-49

  Yan, Shihai ^a   Qin, Mei ^b   Sun, Lixiang ^a   Bu, Yuxiang ^a,b  

^a SHANDONG UNIVERSITY   (China)

^b QUFU NORMAL UNIVERSITY   (China)

Author keywords

CN CN coupling system; Density functional theory; Isomerization; Natural bond analysis; Transition state; Vibrational frequency

Indexed keywords

CYANIDE;

ARTICLE; CHEMICAL ANALYSIS; CHEMICAL STRUCTURE; CORRELATION ANALYSIS; DENSITY FUNCTIONAL THEORY; ELECTRON; ENERGY; GEOMETRY; ISOMERISM; ISOMERIZATION; REACTION ANALYSIS; STRUCTURE ANALYSIS; SURFACE PROPERTY; TECHNIQUE; THEORETICAL STUDY; VIBRATION;

EID: 2042509034     PISSN: 01661280     EISSN: None     Source Type: Journal    
DOI: 10.1016/j.theochem.2004.01.043     Document Type: Article

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