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Nakayama N.,Conflex Corporation | Goto H.,Toyohashi University of Technology
Chirality | Year: 2015

The origin of P- or M-chirality of methyl substituted 1,3-cyclohexadienes are elucidated by time-dependent density functional theory (TD-DFT) calculation of 1,3-cyclohexadiene derivatives and acyclic 1,3-dienes. The sign-inversion of the rotatory strength of the lowest excited state between 1,3-cyclohexadiene and (5R)-axial-methyl-1,3-cyclohexadiene is caused by the conformation around the (C=)C-C(-Me) dihedral angle. The correlation between the sign of the rotatory strength and conformation has been found not only in methyl substituted derivatives but also fluoro substituted compounds. Chirality 27:476-478, 2015. © 2015 Wiley Periodicals, Inc. © 2015 Wiley Periodicals, Inc. Source


Trademark
Conflex Inc and Conflex Packaging Inc. | Date: 1996-07-02

shrink wrap packaging machines.


Trademark
Conflex Corporation | Date: 2006-05-23

Computer software, namely molecular conformational analysis and searching software for use in the fields of drug discovery and chemical engineering. Consulting services relating to molecular conformational analysis and searching, namely, consulting services in the fields of organic chemistry, computational chemistry, molecular dynamics, and molecular mechanics.


Baba M.,Kyoto University | Kowaka Y.,Kyoto University | Nagashima U.,Japan National Institute of Advanced Industrial Science and Technology | Nagashima U.,Japan Science and Technology Agency | And 3 more authors.
Journal of Chemical Physics | Year: 2011

Geometrical structures of the isolated benzene and naphthalene molecules have been accurately determined by using ultrahigh-resolution laser spectroscopy and ab initio calculation in a complementary manner. The benzene molecule has been identified to be planar and hexagonal (D6h) and the structure has been determined with accuracies of 2 10-14 m (0.2 m; 1 = 1 10-10 m) for the C-C bond length and 1.0 10-13 m (1.0 m) for the C-H bond length. The naphthalene molecule has been identified to be symmetric with respect to three coordinate axes (D2h) and the structure has been determined with comparable accuracies. We discuss the effect of vibrational averaging that is a consequence of zero-point motions on the uncertainty in determining the bond lengths. © 2011 American Institute of Physics. Source


Suganuma Y.,Kyoto University | Kowaka Y.,Kyoto University | Ashizawa N.,Kyoto University | Nakayama N.,Conflex Corporation | And 8 more authors.
Molecular Physics | Year: 2011

We observed fluorescence excitation spectra and dispersed fluorescence spectra for single vibronic level excitation of jet-cooled perylene-h 12 and perylene-d12, and carefully examined the vibrational structures of the SO 1Ag and S 1 1B2u states. We performed vibronic assignments on the basis of the results of ab initio calculation, and found that the vibrational energies in the S1 state are very similar to those in the SO state, indicating that the potential energy curves are not changed much upon electronic excitation. We conclude that the small structural change is the main cause of its slow radiationless transition and high fluorescence quantum yield at the zero-vibrational level in the S1 state. It has been already reported that the lifetime of perylene is remarkably short at specific vibrational levels in the S1 state. Here, we show that the mode-selective nonradiative process is internal conversion (IC) to the SO state, and the ν16(ag) in-plane ring deforming vibration is the promoting (doorway) mode in the S1 state which enhances vibronic coupling with the high-vibrational level (b2u) of the SO state. © 2011 Taylor & Francis. Source

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