Anab initio investigation of structure and inversion barrier of triisopropylamine and related amines and phosphines

Christoph K�lmel; Christian Ochsenfeld; Reinhart Ahlrichs

doi:10.1007/bf01113258

Anab initio investigation of structure and inversion barrier of triisopropylamine and related amines and phosphines

Theoretica Chimica Acta ◽

10.1007/bf01113258 ◽

1992 ◽

Vol 82 (3-4) ◽

pp. 271-284 ◽

Cited By ~ 19

Author(s):

Christoph K�lmel ◽

Christian Ochsenfeld ◽

Reinhart Ahlrichs

Keyword(s):

Inversion Barrier ◽

And Inversion

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Allenic anions. Structure and inversion barrier of H2CCCH-

Journal of the American Chemical Society ◽

10.1021/ja00534a018 ◽

1980 ◽

Vol 102 (14) ◽

pp. 4668-4672 ◽

Cited By ~ 20

Author(s):

John K. Wilmshurst ◽

Clifford E. Dykstra

Keyword(s):

Inversion Barrier ◽

And Inversion

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Electronic structure and inversion barrier of phosphine. An ab initio SCF–LCAO–MO study

Journal of the Chemical Society D Chemical Communications ◽

10.1039/c29690001327 ◽

1969 ◽

Vol 0 (22) ◽

pp. 1327-1329 ◽

Cited By ~ 26

Author(s):

J. M. Lehn ◽

B. Munsch

Keyword(s):

Electronic Structure ◽

Ab Initio ◽

Inversion Barrier ◽

And Inversion ◽

Lcao Mo

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Ring strain energy and inversion barrier of phospha[3]radialene and aza[3]radialene

The Journal of Physical Chemistry ◽

10.1021/j100121a023 ◽

1993 ◽

Vol 97 (19) ◽

pp. 4996-5000 ◽

Cited By ~ 27

Author(s):

Steven M. Bachrach

Keyword(s):

Strain Energy ◽

Inversion Barrier ◽

Ring Strain ◽

And Inversion

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ChemInform Abstract: Ring Strain Energy and Inversion Barrier of Phospha(3)radialene and Aza(3)radialene

ChemInform ◽

10.1002/chin.199335061 ◽

2010 ◽

Vol 24 (35) ◽

pp. no-no

Author(s):

S. M. BACHRACH

Keyword(s):

Strain Energy ◽

Inversion Barrier ◽

Ring Strain ◽

And Inversion

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Electron correlation on torsional and inversion barrier heights of acetaldehyde and acetone in the S1(n,π∗) state: CASSCF and CAS-MP2 study

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(96)05031-2 ◽

1997 ◽

Vol 401 (1-2) ◽

pp. 29-33 ◽

Cited By ~ 4

Author(s):

Osamu Setokuchi ◽

Yukio Simizu

Keyword(s):

Electron Correlation ◽

Inversion Barrier ◽

Barrier Heights ◽

And Inversion ◽

Π State

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Analytic evaluation of energy gradients for the single and double excitation coupled cluster (CCSD) wave function: A comparison with configuration interaction (CCSD,CISDT, andCISDTQ) results for the harmonic vibrational frequencies, infrared intensities, dipole moment, and inversion barrier of ammonia

International Journal of Quantum Chemistry ◽

10.1002/qua.560320748 ◽

1987 ◽

Vol 32 (S21) ◽

pp. 495-501 ◽

Cited By ~ 24

Author(s):

Gustavo E. Scuseria ◽

Andrew C. Scheiner ◽

Julia E. Rice ◽

Timothy J. Lee ◽

Henry F. Schaefer

Keyword(s):

Wave Function ◽

Dipole Moment ◽

Configuration Interaction ◽

Vibrational Frequencies ◽

Coupled Cluster ◽

Inversion Barrier ◽

Double Excitation ◽

Analytic Evaluation ◽

Infrared Intensities ◽

And Inversion

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The geometry and inversion barrier of the sulphonium ion SH3+. Dependence on basis set

The Journal of Chemical Physics ◽

10.1063/1.438676 ◽

1979 ◽

Vol 71 (7) ◽

pp. 2860 ◽

Cited By ~ 21

Author(s):

D. A. Dixon ◽

D. S. Marynick

Keyword(s):

Basis Set ◽

Inversion Barrier ◽

And Inversion

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Structure and inversion barrier of phosphirene and 1,2-dihydrophosphete. An ab initio study

The Journal of Organic Chemistry ◽

10.1021/jo00006a045 ◽

1991 ◽

Vol 56 (6) ◽

pp. 2205-2209 ◽

Cited By ~ 18

Author(s):

Steven M. Bachrach

Keyword(s):

Ab Initio ◽

Ab Initio Study ◽

Inversion Barrier ◽

And Inversion

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Ab initio calculations for the ground state and inversion barrier of NCl3

Journal of the Chemical Society Faraday Transactions 2 Molecular and Chemical Physics ◽

10.1039/f29777301602 ◽

1977 ◽

Vol 73 (7) ◽

pp. 1602 ◽

Cited By ~ 4

Author(s):

Knut Faegri ◽

Walter Kosmus

Keyword(s):

Ab Initio Calculations ◽

Ab Initio ◽

Ground State ◽

Inversion Barrier ◽

And Inversion

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Structure/Energy Correlation of Bowl Depth and Inversion Barrier in Corannulene Derivatives: Combined Experimental and Quantum Mechanical Analysis

Journal of the American Chemical Society ◽

10.1021/ja0019981 ◽

2001 ◽

Vol 123 (4) ◽

pp. 517-525 ◽

Cited By ~ 202

Author(s):

T. Jon Seiders ◽

Kim K. Baldridge ◽

Gunther H. Grube ◽

Jay S. Siegel

Keyword(s):

Mechanical Analysis ◽

Quantum Mechanical ◽

Inversion Barrier ◽

Energy Correlation ◽

And Inversion

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