Molecular Mechanics and ab Initio Conformational Analysis of 12-Membered and 14-Membered Tetrathia-Crown Ethers

Patrick Bultinck; Annelies Huyghebaert; Christian Van Alsenoy; Andre Goeminne

doi:10.1021/jp0122934

Molecular Mechanics and ab Initio Conformational Analysis of 12-Membered and 14-Membered Tetrathia-Crown Ethers

The Journal of Physical Chemistry A ◽

10.1021/jp0122934 ◽

2001 ◽

Vol 105 (50) ◽

pp. 11266-11275 ◽

Cited By ~ 7

Author(s):

Patrick Bultinck ◽

Annelies Huyghebaert ◽

Christian Van Alsenoy ◽

Andre Goeminne

Keyword(s):

Conformational Analysis ◽

Ab Initio ◽

Molecular Mechanics ◽

Crown Ethers

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Conformational analysis by combined ab initio and molecular mechanics procedures: ab initio calculations of some ditertiarybutyl-cyclohexanes

Tetrahedron Letters ◽

10.1016/s0040-4039(00)71340-2 ◽

1976 ◽

Vol 17 (39) ◽

pp. 3497-3498 ◽

Cited By ~ 8

Author(s):

M. Askari ◽

D.L. Merrifield ◽

Lothar Schäfer

Keyword(s):

Conformational Analysis ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics

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Ab initio and molecular mechanics conformational analysis of neutralL-proline

International Journal of Quantum Chemistry ◽

10.1002/(sici)1097-461x(1997)65:6<1033::aid-qua2>3.0.co;2-w ◽

1997 ◽

Vol 65 (6) ◽

pp. 1033-1045 ◽

Cited By ~ 27

Author(s):

Michael Ramek ◽

Anne-Marie Kelterer ◽

Sonja Nikoli?

Keyword(s):

Conformational Analysis ◽

Ab Initio ◽

Molecular Mechanics

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Quantitative structure-stability relationship for potassium ion complexation by crown ethers. A molecular mechanics and ab initio study

Journal of the American Chemical Society ◽

10.1021/ja00077a013 ◽

1993 ◽

Vol 115 (24) ◽

pp. 11158-11164 ◽

Cited By ~ 62

Author(s):

Benjamin P. Hay ◽

Jim R. Rustad ◽

Charles J. Hostetler

Keyword(s):

Ab Initio ◽

Molecular Mechanics ◽

Crown Ethers ◽

Potassium Ion ◽

Structure Stability ◽

Quantitative Structure ◽

Ab Initio Study ◽

Ion Complexation

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ChemInform Abstract: CONFORMATIONAL ANALYSIS OF SOME TRANS-2-DECALONE SYSTEMS BY COMBINED MOLECULAR MECHANICS AND AB INITIO CALCULATIONS

Chemischer Informationsdienst ◽

10.1002/chin.197745079 ◽

1977 ◽

Vol 8 (45) ◽

Author(s):

M. ASKARI ◽

N. S. OSTLUND ◽

L. SCHAEFER

Keyword(s):

Conformational Analysis ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics

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Conformational Analysis of Sulfur Mustard from Molecular Mechanics, Semiempirical, and ab Initio Methods

The Journal of Physical Chemistry ◽

10.1021/j100065a021 ◽

1994 ◽

Vol 98 (14) ◽

pp. 3669-3674 ◽

Cited By ~ 13

Author(s):

William H. Donovan ◽

George R. Famini

Keyword(s):

Conformational Analysis ◽

Ab Initio ◽

Molecular Mechanics ◽

Sulfur Mustard ◽

Ab Initio Methods

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Conformational analysis of 1,2-dimethoxyethane by ab initio molecular orbital and molecular mechanics calculations: stabilization of the TGG' rotamer by the 1,5 CH3/O nonbonding attractive interaction

The Journal of Physical Chemistry ◽

10.1021/j100109a016 ◽

1993 ◽

Vol 97 (7) ◽

pp. 1346-1350 ◽

Cited By ~ 70

Author(s):

Seiji Tsuzuki ◽

Tadafumi Uchimaru ◽

Kazutoshi Tanabe ◽

Tsuneo Hirano

Keyword(s):

Conformational Analysis ◽

Ab Initio ◽

Molecular Mechanics ◽

Molecular Orbital ◽

Attractive Interaction ◽

Molecular Mechanics Calculations

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Conformational analysis of some trans-2-decalone systems by combined molecular mechanics and ab initio calculations

Journal of the American Chemical Society ◽

10.1021/ja00458a003 ◽

1977 ◽

Vol 99 (16) ◽

pp. 5246-5248 ◽

Cited By ~ 11

Author(s):

M. Askari ◽

N. S. Ostlund ◽

Lothar Schaefer

Keyword(s):

Conformational Analysis ◽

Ab Initio Calculations ◽

Ab Initio ◽

Molecular Mechanics

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Ab initio conformational analysis and geometry optimization of cyclooctane and comparison with molecular mechanics results

Journal of Molecular Structure THEOCHEM ◽

10.1016/0166-1280(88)80008-3 ◽

1988 ◽

Vol 164 (1-2) ◽

pp. 93-103 ◽

Cited By ~ 6

Author(s):

Khamis Siam ◽

Olga V. Dorofeeva ◽

Vladimir S. Mastryukov ◽

John D. Ewbank ◽

Norman L. Allinger ◽

...

Keyword(s):

Conformational Analysis ◽

Ab Initio ◽

Molecular Mechanics ◽

Geometry Optimization

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Conformational Analysis of a Thiosemicarbazone Derivative Having in Vitro Antimicrobial Activity by Molecular Mechanics and Ab Initio Methods

10.3390/ecsoc-16-01040 ◽

2012 ◽

Author(s):

Simona Funar-Timofei ◽

Ramona Rad-Curpan ◽

Liliana Ostopovici-Halip ◽

Alina Bora

Keyword(s):

Antimicrobial Activity ◽

Conformational Analysis ◽

Ab Initio ◽

Molecular Mechanics ◽

Ab Initio Methods ◽

In Vitro Antimicrobial Activity

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Conformational Analysis of [12]aneN4(1,4,7,10-Tetraazacyclododecane) and [14]aneN4(1,4,8,11-Tetraazacyclotetradecane) Using Molecular Mechanics and ab Initio Methods

The Journal of Physical Chemistry A ◽

10.1021/jp0028709 ◽

2000 ◽

Vol 104 (50) ◽

pp. 11801-11809 ◽

Cited By ~ 4

Author(s):

Patrick Bultinck ◽

Christian Van Alsenoy ◽

Andre Goeminne ◽

Dirk Van de Vondel

Keyword(s):

Conformational Analysis ◽

Ab Initio ◽

Molecular Mechanics ◽

Ab Initio Methods

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