Fukui Function Analysis and Optical, Electronic, and Vibrational Properties of Tetrahydrofuran and Its Derivatives: A Complete Quantum Chemical Study | Zendy

Apoorva Dwivedi | Zendy; Vikas Baboo | Zendy; Abhishek Bajpai | Zendy

Open Access

Fukui Function Analysis and Optical, Electronic, and Vibrational Properties of Tetrahydrofuran and Its Derivatives: A Complete Quantum Chemical Study

Author(s) -

Apoorva Dwivedi,

Vikas Baboo,

Abhishek Bajpai

Publication year - 2015

Publication title -

journal of theoretical chemistry

Language(s) - English

Resource type - Journals

eISSN - 2356-7686

pISSN - 2314-6184

DOI - 10.1155/2015/345234

Subject(s) - tetrahydrofuran , homo/lumo , basis set , computational chemistry , chemistry , fourier transform infrared spectroscopy , quantum chemical , molecule , materials science , organic chemistry , density functional theory , physics , quantum mechanics , solvent

The spectroscopic, optical, and electronic properties of tetrahydrofuran and its derivatives were investigated by FTIR techniques. We have done a comparative study of tetrahydrofuran and its derivatives with B3LYP with 6-311 G (d, p) as the basis set. Here we have done a relative study of their structures, vibrational assignments, and thermal, electronic, and optical properties of ttetrahydrofuran and its derivatives. We have plotted frontier orbital HOMO-LUMO surfaces and molecular electrostatic potential surfaces to explain the reactive nature of tetrahydrofuran and its derivatives

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