Theoretical studies on molecular conformers and infrared spectra of Triethylamine

Jan 21, 2022

Journal Acta Physica Sinica

Publisher Publisher: Elsevier

DOI DOI:10.7498/aps.71.20220123

Based on the method of density functional theory B3LYP with 6-311++G(d, p) basis set, the potential energy surface of conformational isomerization along the two-dimensional coordinates formed by the dihedral angles ?1(C9N1C2C5) and ?2(C16N1C9C12) within the range -180°~180° were scanned. And 12 ground state conformers of triethylamine were identified. Furthermore, with second-order Moller-Plesset perturbation theory MP2 on the same basis set level, the structures of six lower-energy conformers were optimized and their energies were estimated. The results showed that G1 and G1' with C3 symmetry are the most stable conformers and G4 and G4' with new methyl orientations are identified. In addition, some vibrational modes in the infrared spectra of G1~G4 were assigned and discussed. The infrared spectra of G1~G4 showed that the intensity is weak in the range of 0~1600 cm-1, while the intensity is strong in the range of 2800~3300 cm-1. The characteristic vibration modes such as umbrella vibration and CH stretching vibration were assigned. The average shift of the corresponding infrared peaks on different conformations is estimated to be less than 20 cm-1.

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Feb 23, 2021

Journal Journal of Atomic and Molecular Sciences

Publisher Global Science Press

DOI DOI: 10.4208/jams.012111.012811b

Issue Issue: 2

Volume 2

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Nov 21, 2012

Journal Wuli Huaxue Xuebao/ Acta Physico - Chimica Sinica

Publisher Publisher: Elsevier

DOI DOI: 10.3866/PKU.WHXB201208135

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Jun 21, 2011

Journal The Journal of Chemical Physics

Publisher American Institute of Physics

DOI DOI: 10.1063/1.3600334

Issue 23

Volume 134

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Jun 21, 2011

Publisher Publisher: Elsevier

DOI DOI: 10.1016/j.chemphys.2011.07.016

Photodissociation of Iodocyclohexane at 266 and 277 nm

Jul 21, 2009

Journal Journal: Optics Communications

Publisher Publisher: Elsevier

DOI DOI: 10.1016/j.optcom.2009.02.050

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