Conformational analysis, UV-VIS, MESP, NLO and NMR studies of 6-methoxy-1,2,3,4-tetrahydronaphthalene.
The detailed HF and B3LYP/6-311++G(d,p) comparative studies on the complete FT-IR and FT-Raman spectra of 6-methoxy-1,2,3,4-tetrahydronaphthalene [MTHN] have been studied. In view of the special properties and uses, the present investigation has been undertaken to provide a satisfactorily vibrational analysis of 6-methoxy-1,2,3,4-tetrahydronaphthalene. Therefore, a thorough Raman, IR, molecular electrostatic potential (MESP), non-linear optical (NLO) properties, UV-VIS, HOMO-LUMO and NMR spectroscopic investigation are reported complemented by B3LYP theoretical predictions with basis set 6-311++G(d,p) to provide novel insight on vibrational assignments and conformational stability of MTHN. Potential energy surface scans (PES) of the CH3 group are undertaken to shed light on the rather complicated conformational interchanges in the compound under investigation.
Department of Physics, A.A. Government Arts College, Pulivalam Road, Musiri 621 201, India. Electronic address: jjmarivu@yahoo.co.in.
M
M
Arivazhagan
Department of Physics, Saranathan College of Engineering, Trichy 620 012, India.
R
R
Kavitha
Department of Physics, Jeppiaar Engineering College, Chennai 600 119, India.
V P
VP
Subhasini
D009682:Magnetic Resonance Spectroscopy / Q000379:methods; D008958:Models, Molecular; D015394:Molecular Structure; D013056:Spectrophotometry, Ultraviolet / Q000379:methods; D013059:Spectrum Analysis, Raman / Q000379:methods; D013764:Tetrahydronaphthalenes / Q000737:chemistry*
D013764:Tetrahydronaphthalenes
MTHN; NLO; PES; UV–VIS; Vibrational spectra