title: Conformation analysis of 1″,4″-Dispirocyclohexane-6,6'-bis(benzothiazoline): Combined IR, Raman, XRD and DFT approach.
abstract: The subject of the study is the structure and conformation of 1″,4″-Dispiro-cyclohexane-6,6'-bis(benzothiazoline), a dispiro compound that has a cyclohexyl ring flanked by two benzothiazoline rings on either side. Using single crystal X-ray diffraction measurements, Infra-red absorption, and Raman spectroscopy techniques, it is found that the central cyclohexyl ring assumes the chair conformation and the sulfur, nitrogen atoms in both the benzothiazole rings are in the trans configurations. The experimental findings are further corroborated by geometry optimization and frequency calculations at B3LYP/6-311++G** level of theory using Gaussian 09 suite of program.
authors.affiliation: Dept. of Chemistry, SASTRA University, Thanjavur 613104, Tamil Nadu, India.
authors.forename: Arathi
authors.initials: A
authors.lastname: P J
authors.affiliation: Dept. of Chemistry, Sri Sathya Sai Inst. of Hr. Learning, Bangalore 562103, Karnataka, India.
authors.forename: Parth
authors.initials: P
authors.lastname: Gupta
authors.affiliation: Centre for X-ray Crystallography, Indian Inst. of Chemical Tech., Hyderabad 500607, India.
authors.forename: Jagadeesh
authors.initials: J
authors.lastname: Babu N
authors.affiliation: Dept. of Chemistry, Sri Sathya Sai Inst. of Hr. Learning, Bangalore 562103, Karnataka, India.
authors.forename: Sundaresan
authors.initials: S
authors.lastname: C N
authors.affiliation: Dept. of Chemistry, SASTRA University, Thanjavur 613104, Tamil Nadu, India. Electronic address: vraman@scbt.sastra.edu.
authors.forename: Ramanathan
authors.initials: R
authors.lastname: Venkatnarayan
keywords: 1″,4″-Dispirocyclohexane-6,6′-bis(benzothiazoline); DFT calculations; IR; Raman; XRD