Structure Determination of Methyl Nicotinate and Methyl Picolinate by Gas Electron Diffraction Combined with ab Initio Calculations

Hajime Kiyono; Ryosuke Tatsunami; Teruyo Kurai; Hiroshi Takeuchi; Toru Egawa; Shigehiro Konaka

doi:10.1021/jp9732017

Structure Determination of Methyl Nicotinate and Methyl Picolinate by Gas Electron Diffraction Combined with ab Initio Calculations

The Journal of Physical Chemistry A ◽

10.1021/jp9732017 ◽

1998 ◽

Vol 102 (8) ◽

pp. 1405-1411 ◽

Cited By ~ 11

Author(s):

Hajime Kiyono ◽

Ryosuke Tatsunami ◽

Teruyo Kurai ◽

Hiroshi Takeuchi ◽

Toru Egawa ◽

...

Keyword(s):

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Structure Determination ◽

Gas Electron Diffraction ◽

Methyl Nicotinate

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ChemInform Abstract: STRUCTURE DETERMINATION OF GASEOUS NORBORNANE BY ELECTRON DIFFRACTION, MICROWAVE, RAMAN, AND INFRARED SPECTROSCOPY. MOLECULAR MECHANICS AND AB INITIO CALCULATIONS WITH COMPLETE GEOMETRY RELAXATION

Chemischer Informationsdienst ◽

10.1002/chin.198317065 ◽

1983 ◽

Vol 14 (17) ◽

Author(s):

L. DOMS ◽

L. VAN DEN ENDEN ◽

H. J. GEISE ◽

C. VAN ALSENOY

Keyword(s):

Infrared Spectroscopy ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics ◽

Structure Determination ◽

Raman And Infrared Spectroscopy ◽

Abstract Structure

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Determination of the molecular structure and the internal rotation potential of dichlorophenylphosphine using gas electron diffraction and relaxation constraints from ab initio calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(97)00065-3 ◽

1997 ◽

Vol 413-414 ◽

pp. 279-292 ◽

Cited By ~ 12

Author(s):

Vladimir P. Novikov ◽

Svein Samdal ◽

Lev V. Vilkov

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Gas Electron Diffraction

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ChemInform Abstract: Structure Determination of Propanal by Joint Analysis of Gas Electron Diffraction, Microwave and IR Spectroscopy, Including Constraints and a Valence Force Field from Geometry Relaxed Ab-Initio Calculations.

Chemischer Informationsdienst ◽

10.1002/chin.198426053 ◽

1984 ◽

Vol 15 (26) ◽

Author(s):

P. VAN NUFFEL ◽

L. VAN DEN ENDEN ◽

C. VAN ALSENOY ◽

H. J. GEISE

Keyword(s):

Electron Diffraction ◽

Ir Spectroscopy ◽

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Structure Determination ◽

Joint Analysis ◽

Valence Force Field ◽

Abstract Structure

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A nonparametric determination of the internal rotation potential and the molecular geometry of o-chloroanisole using gas electron diffraction and data from spectroscopy and ab initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(95)09074-6 ◽

1996 ◽

Vol 376 (1-3) ◽

pp. 173-181 ◽

Cited By ~ 9

Author(s):

Mikhail V. Popik ◽

Vladimir P. Novikov ◽

Lev V. Vilkov ◽

Svein Samdal ◽

Maxim A. Tafipolsky

Keyword(s):

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Molecular Geometry ◽

Gas Electron Diffraction

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Structure determination of gaseous norbornane by electron diffraction, microwave, Raman, and infrared spectroscopy. Molecular mechanics and ab initio calculations with complete geometry relaxation

Journal of the American Chemical Society ◽

10.1021/ja00340a002 ◽

1983 ◽

Vol 105 (2) ◽

pp. 158-162 ◽

Cited By ~ 37

Author(s):

L. Doms ◽

L. Van den Enden ◽

H. J. Geise ◽

C. Van Alsenoy

Keyword(s):

Infrared Spectroscopy ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics ◽

Structure Determination ◽

Raman And Infrared Spectroscopy

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Structure determination of propanal by joint analysis of gas electron diffraction, microwave and infrared spectroscopy, including constraints and a valence force field from geometry relaxed ab-initio calculations

Journal of Molecular Structure ◽

10.1016/0022-2860(84)80187-8 ◽

1984 ◽

Vol 116 (1-2) ◽

pp. 99-118 ◽

Cited By ~ 33

Author(s):

P. Van Nuffel ◽

L. Van Den Enden ◽

C. Van Alsenoy ◽

H.J. Geise

Keyword(s):

Infrared Spectroscopy ◽

Electron Diffraction ◽

Force Field ◽

Ab Initio Calculations ◽

Ab Initio ◽

Structure Determination ◽

Joint Analysis ◽

Valence Force ◽

Valence Force Field

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Structural and conformational analysis of N-chloro-N-ethylethanamine by gas electron diffraction, ab initio calculations and vibrational spectroscopy

Journal of Molecular Structure ◽

10.1016/0022-2860(93)80252-q ◽

1993 ◽

Vol 291 (1) ◽

pp. 11-22 ◽

Cited By ~ 7

Author(s):

Nobuhiko Kuze ◽

Hiroshi Takeuchi ◽

Toru Egawa ◽

Shigehiro Konaka ◽

Susan Q. Newton ◽

...

Keyword(s):

Electron Diffraction ◽

Conformational Analysis ◽

Ab Initio Calculations ◽

Ab Initio ◽

Vibrational Spectroscopy ◽

Gas Electron Diffraction

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ChemInform Abstract: STRUCTURE DETERMINATION OF 1-BUTENE BY GAS ELECTRON DIFFRACTION, MICROWAVE SPECTROSCOPY, MOLECULAR MECHANICS, AND MOLECULAR ORBITAL CONSTRAINED ELECTRON DIFFRACTION

Chemischer Informationsdienst ◽

10.1002/chin.198027067 ◽

1980 ◽

Vol 11 (27) ◽

Author(s):

D. VAN HEMELRIJK ◽

L. VAN DEN ENDEN ◽

H. J. GEISE ◽

H. L. SELLERS ◽

L. SCHAEFER

Keyword(s):

Electron Diffraction ◽

Molecular Mechanics ◽

Molecular Orbital ◽

Structure Determination ◽

Microwave Spectroscopy ◽

Gas Electron Diffraction ◽

Abstract Structure

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The molecular structure and the puckering potential function of 1,1-dichlorsilacyclobutane determined by gas electron diffraction and relaxation constraints from ab initio calculations

Journal of Molecular Structure ◽

10.1016/s0022-2860(97)00426-2 ◽

1998 ◽

Vol 445 (1-3) ◽

pp. 207-227 ◽

Cited By ~ 14

Author(s):

Vladimir P. Novikov ◽

Svetlana A. Tarasenko ◽

Svein Samdal ◽

Lev V. Vilkov

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Ab Initio Calculations ◽

Ab Initio ◽

Potential Function ◽

Gas Electron Diffraction

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Crystal structure determination of nanolaminated Ti5Al2C3 by combined techniques of XRPD, TEM and ab initio calculations

Journal of Advanced Ceramics ◽

10.1007/s40145-012-0034-9 ◽

2012 ◽

Vol 1 (4) ◽

pp. 268-273 ◽

Cited By ~ 13

Author(s):

Hui Zhang ◽

Xiaohui Wang ◽

Yonghui Ma ◽

Luchao Sun ◽

Liya Zheng ◽

...

Keyword(s):

Crystal Structure ◽

Ab Initio Calculations ◽

Ab Initio ◽

Structure Determination ◽

Crystal Structure Determination

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