Journal ArticleDOI
Structural studies and vibrational analyses of stable and less stable conformers of 1,3,5-hexatriene based on ab initio MO calculations
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TLDR
For 3- trans and 3- cis isomers of 1,3,5-hexatriene, structure parameters of not only the stable but also less stable conformers have been optimized by restricted Hartree-Fock calculations at the 6-31G level.About:
This article is published in Journal of Molecular Structure.The article was published on 1989-03-01. It has received 46 citations till now. The article focuses on the topics: Conformational isomerism & Ab initio.read more
Citations
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A new approach to vibrational analysis of large molecules by density functional theory: wavenumber-linear scaling method
TL;DR: In this article, normal vibration calculations were performed on 164 basic organic and inorganic compounds by the density functional method of B3LYP/6-311+G** using the WLS method, in which essentially only one parameter is involved for the whole wavenumber region.
Journal ArticleDOI
Electronic Relaxation and Ground-State Dynamics of 1,3-Cyclohexadiene and cis-Hexatriene in Ethanol
TL;DR: In this paper, the transient absorption induced by UV excitation of 1,3-cyclohexadiene and Z-hexatriene dissolved in ethanol was measured in the wavelength range 255-450 nm.
Journal ArticleDOI
Vibrational analyses of trans-polyacetylene based on ab initio second-order Møller-Plesset perturbation calculations of trans-oligoenes
TL;DR: In this paper, the structure and vibrational force fields of all trans-oligoenes of various chain lengths are studied by ab initio molecular orbital (MO) calculations at the second-order Mo/ller-Plesset perturbation (MP2) level with the 3.21G and 6.31G* basis sets.
Journal ArticleDOI
Study of the Electrocyclization of (Z)-Hexa-1,3,5-triene and Its Heterosubstituted Analogues Based on Ab Initio and DFT Calculations
TL;DR: A comprehensive theoretical study of the electrocyclization of (Z)-hexa-1,3,5-triene and its heterosubstituted analogues revealed a clear-cut trend to instabilization in the closed forms when the terminal methylene groups are replaced with the heteroatoms.
Journal ArticleDOI
The ultrafast ground and excited state dynamics of cis-hexatriene in cyclohexane
TL;DR: In this article, the photophysics of hexatriene in cyclohexane solvent were investigated using one-and two-color kinetics and ultraviolet transient absorption spectroscopy in the 265-300 nm region.
References
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Journal ArticleDOI
Combination of theoretical ab initio and experimental information to obtain reliable harmonic force constants. Scaled quantum mechanical (QM) force fields for glyoxal, acrolein, butadiene, formaldehyde, and ethylene
TL;DR: In this article, the authors used the 4-21 Gaussian basis set to calculate in and out-of-plane force fields for the title compounds at the ab initio HartreeFock level.
Journal ArticleDOI
Longitudinal Acoustical Vibrations of Finite Polymethylene Chains
TL;DR: In this paper, the low-frequency Raman scattering spectra of finite polymethylene chains, observed utilizing laser excitation, show a band progression whose frequencies vary inversely and continuously as a function of chain length.
Journal ArticleDOI
Molecular force fields of s-trans-1,3-butadiene and the second stable conformer.
Yukio Furukawa,Yukio Furukawa,Hideo Takeuchi,Hideo Takeuchi,Issei Harada,Issei Harada,Mitsuo Tasumi +6 more
TL;DR: In this article, the infrared spectra of the second stable conformer of 1,3-butadiene-d0, -1,1,4,4-d4, and -d6 were analyzed on the basis of normalcoordinate calculations of the planar s-cis form and a nonplanar gauche form.
Journal ArticleDOI
The Single and Double Bonds between sp2-Hybridized Carbon Atoms, as studied by the Gas Electron Diffraction Method. II. The Molecular Structure of 1,3,5-trans, trans, trans-Hexatriene.
Journal ArticleDOI
Infrared and Raman spectra of trans,trans-1,3,5,7-octatetraene and normal-coordinate analysis based on ab initio molecular orbital calculations
H. Yoshida,M. Tasumi +1 more
TL;DR: In this article, the infrared and Raman spectra of trans,trans 1,3,5,7 octatetraene have been observed and band assignments are performed by using the results of ab initio molecular orbital (MO) calculations with the 6−31G basis set.
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Infrared and Raman spectra of trans,trans-1,3,5,7-octatetraene and normal-coordinate analysis based on ab initio molecular orbital calculations
H. Yoshida,M. Tasumi +1 more