Vibrational spectra, structure, and theoretical calculations of 2-chloro- and 3-chloropyridine and 2-bromo- and 3-bromopyridine Academic Article

abstract

• The infrared and Raman spectra of 2-chloropyridine, 3-chloropyridine, 2-bromopyridine, and 3-bromopyridine have been recorded and assigned. Density functional theory calculations (B3LYP with 6-311++G(d,p) basis set) produce excellent agreement with the experimental values. Ab initio calculations (MP2 with the cc-pVTZ basis set) were utilized to compute the molecular structures, which were compared to those of pyridine and the corresponding fluoropyridines. All of the 2-halopyridines show a shortening of the N-C(2) bond resulting from the halogen substitution on the C(2) carbon atom. All of the other ring bond distances for the 2-halopyridines and 3-halopyridines are little different from pyridine itself. 2012 Elsevier B.V. All rights reserved.

authors

• Laane, Jaan

published proceedings

• JOURNAL OF MOLECULAR STRUCTURE

author list (cited authors)

• Boopalachandran, P., Sheu, H., & Laane, J.

citation count

• 16

complete list of authors

• Boopalachandran, Praveenkumar||Sheu, Hong-Li||Laane, Jaan

publication date

• September 2012

publisher

• Elsevier  Publisher

published in

• JOURNAL OF MOLECULAR STRUCTURE  Journal

keywords

• Ab Initio
• DFT
• Halopyridines
• Infrared
• Molecular Structure
• Raman

Digital Object Identifier (DOI)

• 10.1016/j.molstruc.2012.03.031

start page

• 61

end page

• 67

volume

• 1023

URL

• http://dx.doi.org/10.1016/j.molstruc.2012.03.031