Conformational Analysis of Molecular Machines: Internal Rotation and Enantiomerization in Triptycyl[3]helicene

Miquel Llunell; Pere Alemany; Josep Maria Bofill

doi:10.1002/cphc.200800052

Conformational Analysis of Molecular Machines: Internal Rotation and Enantiomerization in Triptycyl[3]helicene

ChemPhysChem ◽

10.1002/cphc.200800052 ◽

2008 ◽

Vol 9 (8) ◽

pp. 1117-1119 ◽

Cited By ~ 10

Author(s):

Miquel Llunell ◽

Pere Alemany ◽

Josep Maria Bofill

Keyword(s):

Conformational Analysis ◽

Internal Rotation ◽

Molecular Machines

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Ab InitioStudy of α-Chlorinated Ethyl Hydroperoxides CH3CH2OOH, CH3CHClOOH, and CH3CCl2OOH: Conformational Analysis, Internal Rotation Barriers, Vibrational Frequencies, and Thermodynamic Properties

The Journal of Physical Chemistry ◽

10.1021/jp952976h ◽

1996 ◽

Vol 100 (20) ◽

pp. 8240-8249 ◽

Cited By ~ 58

Author(s):

Tsan H. Lay ◽

Lev N. Krasnoperov ◽

Carol A. Venanzi ◽

Joseph W. Bozzelli ◽

Nikolai V. Shokhirev

Keyword(s):

Thermodynamic Properties ◽

Conformational Analysis ◽

Internal Rotation ◽

Vibrational Frequencies

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Conformational analysis of enantiomerization coupled to internal rotation in triptycyl-n-helicenes

Physical Chemistry Chemical Physics ◽

10.1039/c8cp07164k ◽

2019 ◽

Vol 21 (21) ◽

pp. 11395-11404

Author(s):

Abel Carreras ◽

Luca Fuligni ◽

Pere Alemany ◽

Miquel Llunell ◽

Josep Maria Bofill ◽

...

Keyword(s):

Potential Energy ◽

Conformational Analysis ◽

Potential Energy Surface ◽

Internal Rotation ◽

Energy Surface ◽

Computational Study ◽

Reaction Coordinate

We present a computational study of a reduced potential energy surface (PES) to describe enantiomerization and internal rotation in three triptycyl-n-helicene molecules, centering the discussion on the issue of a proper reaction coordinate choice.

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ChemInform Abstract: CONFORMATIONAL ANALYSIS PART 2, THE MOLECULAR STRUCTURE, COMPOSITION, AND TRANS-GAUCHE ENERGY AND ENTROPY DIFFERENCES AND POTENTIAL HINDERING INTERNAL ROTATION OF GASEOUS OXALYL BROMIDE AS DETERMINED BY ELECTRON DIFFRACTION

Chemischer Informationsdienst ◽

10.1002/chin.197339101 ◽

1973 ◽

Vol 4 (39) ◽

pp. no-no

Author(s):

KOLBJORN HAGEN ◽

KENNETH HEDBERG

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Conformational Analysis ◽

Internal Rotation

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ChemInform Abstract: CONFORMATIONAL ANALYSIS, BARRIERS TO INTERNAL ROTATION AND VIBRATIONAL ASSIGNMENT FOR DIMETHYLETHYLAMINE

Chemischer Informationsdienst ◽

10.1002/chin.198307048 ◽

1983 ◽

Vol 14 (7) ◽

Author(s):

J. R. DURIG ◽

F. O. COX

Keyword(s):

Conformational Analysis ◽

Internal Rotation ◽

Vibrational Assignment ◽

Barriers To Internal Rotation

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ChemInform Abstract: Conformational Analysis, Barriers to Internal Rotation, Vibrational Assignment, and ab initio Calculations of 1,2-Difluoroethane.

ChemInform ◽

10.1002/chin.199305053 ◽

2010 ◽

Vol 24 (5) ◽

pp. no-no

Author(s):

J. R. DURIG ◽

J. LIU ◽

T. S. LITTLE ◽

V. F. KALASINSKY

Keyword(s):

Conformational Analysis ◽

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Vibrational Assignment ◽

Barriers To Internal Rotation

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Conformational analysis, barriers to internal rotation and vibrational assignment for dimethylethylamine

Journal of Molecular Structure ◽

10.1016/0022-2860(82)90135-1 ◽

1983 ◽

Vol 95 ◽

pp. 85-103 ◽

Cited By ~ 15

Author(s):

J.R. Durig ◽

F.O. Cox

Keyword(s):

Conformational Analysis ◽

Internal Rotation ◽

Vibrational Assignment ◽

Barriers To Internal Rotation

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Conformational analysis. 8. Propenoyl chloride. An electron-diffraction investigation of the molecular structure, composition, syn-anti energy and entropy differences, and potential hindering internal rotation

Journal of the American Chemical Society ◽

10.1021/ja00333a005 ◽

1984 ◽

Vol 106 (21) ◽

pp. 6150-6155 ◽

Cited By ~ 23

Author(s):

Kolbjoern Hagen ◽

Kenneth Hedberg

Keyword(s):

Molecular Structure ◽

Electron Diffraction ◽

Conformational Analysis ◽

Internal Rotation ◽

Electron Diffraction Investigation

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Infrared and Raman spectra, conformational analysis, barriers to internal rotation, vibrational assignment, and ab initio calculations of trans-1,3-dichloropropene

The Journal of Physical Chemistry ◽

10.1021/j100197a014 ◽

1992 ◽

Vol 96 (18) ◽

pp. 7194-7202 ◽

Cited By ~ 8

Author(s):

J. R. Durig ◽

T. G. Costner ◽

T. S. Little ◽

D. T. Durig

Keyword(s):

Conformational Analysis ◽

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Raman Spectra ◽

Infrared And Raman Spectra ◽

Vibrational Assignment ◽

Barriers To Internal Rotation

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Conformational analysis, barriers to internal rotation, ab initio calculations and vibrational assignment of fluoroacetone

Spectrochimica Acta Part A Molecular Spectroscopy ◽

10.1016/0584-8539(89)80236-3 ◽

1989 ◽

Vol 45 (12) ◽

pp. 1239-1255 ◽

Cited By ~ 17

Author(s):

J.R. Durig ◽

J.A. Hardin ◽

H.V. Phan ◽

T.S. Little

Keyword(s):

Conformational Analysis ◽

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Vibrational Assignment ◽

Barriers To Internal Rotation

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Conformational Analysis, Barriers to Internal Rotation, ab Initio Calculations, and Vibrational Assignment of 4-Fluoro-1-butyne

The Journal of Physical Chemistry A ◽

10.1021/jp0021796 ◽

2001 ◽

Vol 105 (2) ◽

pp. 363-373 ◽

Cited By ~ 6

Author(s):

Gamil A. Guirgis ◽

Xiaodong Zhu ◽

Stephen Bell ◽

James R. Durig

Keyword(s):

Conformational Analysis ◽

Ab Initio Calculations ◽

Ab Initio ◽

Internal Rotation ◽

Vibrational Assignment ◽

Barriers To Internal Rotation

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