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Relationship between IR C˭O Frequencies of Semicarbazones and Their Solid State Structures

 

作者: VeraM. Kolb,   TimothyE. Janota,   CathyL. Dantzman,   MatthewL. Kozenski,   DennisP. Strommen,   JamesP. Snyder,   GregE. Tipsword,  

 

期刊: Molecular Crystals and Liquid Crystals Science and Technology. Section A. Molecular Crystals and Liquid Crystals  （Taylor Available online 1992）
卷期: Volume 211, issue 1  

页码: 403-406

 

ISSN:1058-725X

 

年代: 1992

 

DOI:10.1080/10587259208025840

 

出版商: Taylor & Francis Group

 

关键词: semicarbazones;IR C˭0 frequencies;raman C˭0 frequencies;AM I calculations;solid state of semicarbazones;vibrational coupling

 

数据来源: Taylor

 

摘要:

We have recently reported numerous abnormally high IR frequencies (up to 1760 cm−1) in the solid state for the carbonyl of semicarbazones (R1R2C˭N-NH-CO-NH2) of a series of aldehydes and ketones (Kolb et al., J Org. Chem. 54, 2431 (1989)). We are now proposing that these high frequencies are induced by an exceptionally strong vibrational coupling of the C˭O in the centrosymmetric solid-state H-bonded structure. Raman spectroscopy was used in conjunction with IR to detect this vibrational coupling. Theoretical AM1 analysis for the exceptional strength of this coupling has been performed.

 

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