Infrared spectra of nitrostyrene derivatives |
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| Affiliation: | 1. Department of Pharmacy, and Research Institute of Life Pharmaceutical Sciences, Sunchon National University, Suncheon 57922, Republic of Korea;2. Department of Chemistry, Sri Venketeswara College, University of Delhi, New Delhi 110 021, India;3. Department of ENT, All India Institute of Medical Sciences (AIIMS), New Delhi 110 029, India;4. Dipartimento di Farmacia Scienze del Farmaco, Università degli Studi di Bari “Aldo Moro”, Via E. Orabona, 4, I-70125 Bari, Italy;5. Department of Pharmaceutical Chemistry, Amrita School of Pharmacy, Amrita Vishwa Vidyapeetham, AIMS Health Sciences Campus, Kochi 682 041, India;1. Key Laboratory of Marine Environmental Corrosion and Bio-fouling, Institute of Oceanology, Chinese Academy of Sciences, 7 Nanhai Road, Qingdao 266071, China;2. School of Environment and Safety Engineering, Qingdao University of Science and Technology, 53# Zhengzhou Road, Qingdao 266042, China;3. State Key Laboratory for Marine Corrosion and Protection, Luoyang Ship Material Research Institute (LSMRI), Wenhai Road, Qingdao 266237, China;4. University of Chinese Academy of Sciences, 19 (Jia) Yuquan Road, Beijing 100049, China;5. Center for Ocean Mega-Science, Chinese Academy of Sciences, 7 Nanhai Road, Qingdao 266071, China |
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| Abstract: | The IR spectra of a series of 6 phenylnitroethenes (PNE) and 6 phenylnitropropenes (PNP) were assigned, based on a normal coordinates calculation performed on styrene and styrene-d8. Some frequencies were sensitive to the electronic properties of the substituents, and others to the substitution on Cβ. AM1 minimum energy conformations and rotational barriers around the ClCα bond were calculated. According to these calculations, PNE are planar and PNP display an angle of 45° between the ethylenic and aromatic planes. AM1 underestimates the height of the electronic barriers, which is however modulated by the electron donor properties of the substituent on the ring. A correlation between the calculated electronic barrier and the CC ethylenic stretching frequency was observed. |
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