Using Molecular Orbital Calculations To Describe the Phase Behavior of Hydrogen-Bonding Fluids†

Jeffrey P. Wolbach; Stanley I. Sandler

doi:10.1021/ie9607255

Using Molecular Orbital Calculations To Describe the Phase Behavior of Hydrogen-Bonding Fluids†

Industrial & Engineering Chemistry Research ◽

10.1021/ie9607255 ◽

1997 ◽

Vol 36 (10) ◽

pp. 4041-4051 ◽

Cited By ~ 47

Author(s):

Jeffrey P. Wolbach ◽

Stanley I. Sandler

Keyword(s):

Hydrogen Bonding ◽

Phase Behavior ◽

Molecular Orbital ◽

Molecular Orbital Calculations

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The use of molecular orbital calculations to describe the phase behavior of hydrogen-bonding mixtures

International Journal of Thermophysics ◽

10.1007/bf02575244 ◽

1997 ◽

Vol 18 (4) ◽

pp. 1001-1016 ◽

Cited By ~ 7

Author(s):

J. P. Wolbach ◽

S. I. Sandler

Keyword(s):

Hydrogen Bonding ◽

Phase Behavior ◽

Molecular Orbital ◽

Molecular Orbital Calculations

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Molecular structure and intramolecular hydrogen bonding in 4,6-dinitroresorcinol and 2,5-dinitrohydroquinone from ab initio molecular orbital calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(96)04859-2 ◽

1997 ◽

Vol 393 (1-3) ◽

pp. 121-126 ◽

Cited By ~ 6

Author(s):

Konstantin B. Borisenko ◽

Charles W. Bock ◽

István Hargittai

Keyword(s):

Molecular Structure ◽

Hydrogen Bonding ◽

Ab Initio ◽

Molecular Orbital ◽

Intramolecular Hydrogen Bonding ◽

Molecular Orbital Calculations ◽

Intramolecular Hydrogen

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Synthesis, Structure, and Properties of Magnesocene Amine Adducts. Structural Distortions Arising from N−H···C5H5-Hydrogen Bonding and Molecular Orbital Calculations Thereof

Organometallics ◽

10.1021/om030452v ◽

2003 ◽

Vol 22 (20) ◽

pp. 4060-4069 ◽

Cited By ~ 11

Author(s):

Aibing Xia ◽

John E. Knox ◽

Mary Jane Heeg ◽

H. Bernhard Schlegel ◽

Charles H. Winter

Keyword(s):

Hydrogen Bonding ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Structure And Properties ◽

Structural Distortions ◽

Amine Adducts

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Using Molecular Orbital Calculations To Describe the Phase Behavior of Cross-associating Mixtures

Industrial & Engineering Chemistry Research ◽

10.1021/ie970781l ◽

1998 ◽

Vol 37 (8) ◽

pp. 2917-2928 ◽

Cited By ~ 199

Author(s):

Jeffrey P. Wolbach ◽

Stanley I. Sandler

Keyword(s):

Phase Behavior ◽

Molecular Orbital ◽

Molecular Orbital Calculations

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Ion-specificity for hydrogen-bonding hydration of polymer: an approach by ab initio molecular orbital calculations

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(00)00632-1 ◽

2001 ◽

Vol 536 (2-3) ◽

pp. 219-226 ◽

Cited By ~ 17

Author(s):

H Muta ◽

R Kojima ◽

S Kawauchi ◽

A Tachibana ◽

M Satoh

Keyword(s):

Hydrogen Bonding ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Ion Specificity

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Effects of Intermolecular Hydrogen-Bonding Interactions on the Amide I Mode ofN-Methylacetamide: Matrix-Isolation Infrared Studies and ab Initio Molecular Orbital Calculations

The Journal of Physical Chemistry B ◽

10.1021/jp972879j ◽

1998 ◽

Vol 102 (1) ◽

pp. 309-314 ◽

Cited By ~ 93

Author(s):

Hajime Torii ◽

Tomoaki Tatsumi ◽

Takanori Kanazawa ◽

Mitsuo Tasumi

Keyword(s):

Hydrogen Bonding ◽

Ab Initio ◽

Molecular Orbital ◽

Matrix Isolation ◽

Molecular Orbital Calculations ◽

Intermolecular Hydrogen Bonding ◽

Hydrogen Bonding Interactions ◽

Infrared Studies

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ChemInform Abstract: STUDIES OF HYDROGEN BONDING IN THE VAPOR PHASE BY MEASUREMENT OF THERMAL CONDUCTIVITY AND MOLECULAR ORBITAL CALCULATIONS. 2,2,2-TRIFLUOROETHANOL

Chemischer Informationsdienst ◽

10.1002/chin.197817074 ◽

1978 ◽

Vol 9 (17) ◽

Author(s):

L. A. CURTISS ◽

D. J. FRURIP ◽

M. BLANDER

Keyword(s):

Thermal Conductivity ◽

Hydrogen Bonding ◽

Molecular Orbital ◽

Vapor Phase ◽

Molecular Orbital Calculations

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Studies of hydrogen bonding in the vapor phase by measurement of thermal conductivity and molecular orbital calculations: Methanol–water binary mixtures

The Journal of Chemical Physics ◽

10.1063/1.442041 ◽

1981 ◽

Vol 75 (12) ◽

pp. 5900-5907 ◽

Cited By ~ 4

Author(s):

L. A. Curtiss ◽

D. J. Frurip ◽

M. Blander

Keyword(s):

Thermal Conductivity ◽

Hydrogen Bonding ◽

Molecular Orbital ◽

Binary Mixtures ◽

Vapor Phase ◽

Molecular Orbital Calculations

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Semiempirical molecular orbital calculations on the role of hydrogen bonding in the structure of bilirubin dianion

Journal of Molecular Structure THEOCHEM ◽

10.1016/s0166-1280(09)80002-x ◽

1994 ◽

Vol 312 (1) ◽

pp. 1-9 ◽

Cited By ~ 12

Author(s):

Weilin L. Shelver ◽

Harry Rosenberg ◽

William H. Shelver

Keyword(s):

Hydrogen Bonding ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Semiempirical Molecular Orbital

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Ab initio molecular orbital calculations on hydrogen bonding in binary water-alcohol mixtures: (CH3OH)2(H2O), (CH3OH) (H2O)2, and (CF3CH2OH)(H2O)

International Journal of Quantum Chemistry ◽

10.1002/qua.560200820 ◽

2009 ◽

Vol 20 (S15) ◽

pp. 189-197

Author(s):

L. A. Curtiss ◽

D. J. Frurip

Keyword(s):

Hydrogen Bonding ◽

Ab Initio ◽

Molecular Orbital ◽

Molecular Orbital Calculations ◽

Alcohol Mixtures ◽

Water Alcohol

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