The vibrational spectra of cis,cis-,trans,trans- and cis,trans-1,4-dichloro-1,3-butadiene |
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| Affiliation: | 1. Dipartimento di Scienze e Innovazione Tecnologica, Università del Piemonte Orientale, Viale Michel 11, Alessandria, Italy;2. UCD School of Chemistry, University College Dublin, Belfield, Dublin 4, Ireland;1. State Key Laboratory of Oil and Gas Reservoir Geology and Exploitation, Southwest Petroleum University, Chengdu 610500, People''s Republic of China;2. School of Resources and Environment Engineering, Southwest Petroleum University, Chengdu 610500, People''s Republic of China;3. Engineering Technology Research Institute, PetroChina Southwest Oil and Gas Field Company, Guanghan, Sichuan 618300, People''s Republic of China;1. Department of Chemistry, RCSI, 123 St. Stephens Green, Dublin 2, Ireland;2. Department of Physiology & Medical Physics, RCSI, 31A York Street, Dublin 2, Ireland;3. SSPC, Synthesis and Solid State Pharmaceutical Centre, Ireland;1. Department of Chemistry, Tsinghua University, Beijing 100084, China;2. Precision Medicine and Healthcare Research Center, Tsinghua-Berkeley Shenzhen Institute (TBSI), The Shenzhen Key Lab of Gene and Antibody Therapy, and Division of Life and Health Sciences, Graduate School at Shenzhen, Tsinghua University, Shenzhen 518055, China;3. Department of Respiratory Diseases, Shenzhen Children’s Hospital, 7019 Yitian Road, Futian District, Shenzhen 518026, China;4. Shenzhen Xili People’s Hospital, Shenzhen 518055, China;5. Department of Radiation Oncology, Second Clinical Medicine College of Jinan University, Shenzhen Municipal People’s Hospital, Shenzhen 518020, China;6. School of Pharmaceutical Sciences (Shenzhen), Sun Yat-sen University, Guangzhou 510275, China |
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| Abstract: | The i.r. spectra of cis,cis,trans,trans and cis,trans-1,4-dichloro-1,3-butadiene were recorded in cyclohexane solution in the region 600-40 cm−1. Raman spectra, including polarization measurements of the neat liquids were obtained. Some previously unobserved fundamentals, particularly in the low frequency region, were assigned, and a few revisions in the earlier interpretations were made.Force fields containing 21 parameters for the cis,cis and the trans,trans compounds were constructed by transferring force constants from cis- and trans-1-chloro-1,3-butadiene. By mixing the force constants from these monochlorobutadienes a 29 parameter force field was derived for the cis,trans compound. The calculated r.m.s. amplitudes of vibration and perpendicular amplitude correction coefficients are presented. |
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