Vibrational spectra of bromobenzene-4-d1 and bromobenzene-2,3,5,6-d4 and force field of bromobenzene |
| |
| Affiliation: | 1. Department of Chemistry, Federal University of Sao Carlos (UFSCar), 13565-905, Sao Carlos, SP, Brazil;2. Department of Drug Design and Pharmacology, University of Copenhagen, DK-2100, Copenhagen, Denmark;3. Institute of Science and Technology, Federal University of Sao Paulo, 12231-280, Sao Jose dos Campos, SP, Brazil;4. Department of Organic Chemistry, Chemistry Institute, Fluminense Federal University (UFF), Niterói, RJ, Brazil;5. São Carlos Institute of Physics, University of São Paulo, 13566-590, São Carlos, SP, Brazil;6. Department of Gerontology, Federal University of Sao Carlos, 13565-905, Sao Carlos, SP, Brazil;7. School of Pharmaceutical Sciences of Ribeirao Preto, University of Sao Paulo, 14040-903, Ribeirao Preto, SP, Brazil;1. Departamento de Química Orgánica and Centro de Innovación en Química Avanzada (ORFEO-CINQA), Facultad de Ciencias, Universidad de Alicante, 03080, Alicante, Spain;2. Instituto de Síntesis Orgánica, Facultad de Ciencias, Universidad de Alicante, 03080, Alicante, Spain;1. Department of Chemical Engineering, Mangosuthu University of Technology, 511 Griffiths Mxenge Highway, Durban, 4031, South Africa;2. School of Engineering, University of KwaZulu-Natal, Mazisi Kunene Road, Durban, 4041, South Africa;1. State Key Laboratory of Physical Chemistry of Solid Surfaces, College of Chemistry and Chemical Engineering, Xiamen University, Xiamen 361005, China;2. Physical Biosciences Division, Lawrence Berkeley National Laboratory, Berkeley, CA 94720, United States;1. Environmental Science, Aarhus University, Frederiksborgvej 399, 4000 Roskilde, Denmark;2. Section of Analytical Biosciences, Department of Pharmacy, University of Copenhagen, Universitetsparken 2, 2100 København Ø, Denmark;3. Institute of Organic Chemistry, Johannes Gutenberg-University, Duesbergweg 10-14, 55128 Mainz, Germany;1. Molecular Sciences Research Center, University of Puerto Rico, 1390 Ponce de León Avenue, San Juan 00926, Puerto Rico;2. Institute of Organic Chemistry, Polish Academy of Sciences, Kasprzaka 44/52, 01-224 Warsaw, Poland |
| |
| Abstract: | Infrared and Raman spectra of bromobenzene-4-d1 and bromobenzene-2,3,5,6-d4 have been recorded in the liquid state, and vibrational assignments have been made by referring to isotope effects and Raman depolarization ratios. The normal coordinate analysis has been carried out for the four isotopic bromobenzenes, −d0, −d1, −d4 and −d5. The valence force field for benzene and toluene due to La Lau and Snyder has been used with a slight change in off-diagonal terms based on the modified frequency sum rule for symmetry species of isotopic molecules. After least squares refinement of the force field, a good fit between the observed and the calculated frequencies has been obtained, and a close correspondence between the force constants of bromobenzene and those of benzene and toluene has been indicated. |
| |
| Keywords: | |
| 本文献已被 ScienceDirect 等数据库收录！ |
|
