Influence of intramolecular hydrogen bond strength on OH-stretching overtones
DL Howard, HG Kjaergaard - The Journal of Physical Chemistry A, 2006 - ACS Publications
Vapor-phase OH-stretching overtone spectra of 1, 3-propanediol and 1, 4-butanediol were
recorded and compared to the spectra of ethylene glycol to investigate the effect of …
recorded and compared to the spectra of ethylene glycol to investigate the effect of …
Molecular structure of butanediol isomers in gas and liquid states: Combination of DFT calculations and infrared spectroscopy studies
AJ Lopes Jesus, MTS Rosado, MLP Leitão… - The Journal of …, 2003 - ACS Publications
Density functional theory (Becke3LYP/6-311++ G**) conformational analysis was carried out
for all positional butanediol isomers. Taking into account the relative populations of the most …
for all positional butanediol isomers. Taking into account the relative populations of the most …
[图书][B] Computational methods in quantum chemistry
AA Hasanein, MW Evans - 1996 - books.google.com
This book provides a comprehensive account, from first principles, of the methods of
numerical quantum mechanics, beginning with formulations and fundamental postulates …
numerical quantum mechanics, beginning with formulations and fundamental postulates …
Solvation structure of 1, 3-butanediol in aqueous binary solvents with acetonitrile, 1, 4-dioxane, and dimethyl sulfoxide studied by IR, NMR, and molecular dynamics …
T Takamuku, Y Higuma, M Matsugami… - The Journal of …, 2017 - ACS Publications
The solvation structure of 1, 3-butanediol (1, 3-BD) in aqueous binary solvents of acetonitrile
(AN), 1, 4-dioxane (DIO), and dimethyl sulfoxide (DMSO) at various mole fractions of organic …
(AN), 1, 4-dioxane (DIO), and dimethyl sulfoxide (DMSO) at various mole fractions of organic …
Self-association of 1, 2-diols Apparent heat capacities of 1, 2-diols in n-heptane and carbon tetrachloride
Apparent molar heat capacities at constant pressure, Cmapp, have been measured for
several 1, 2-diols in dilute n-heptane and carbon tetrachloride solutions at 25° C. The …
several 1, 2-diols in dilute n-heptane and carbon tetrachloride solutions at 25° C. The …
Self-association of (R)-1, 3-butanediol in an inert dilute solution studied by infrared spectroscopy in combination with density functional theory and chemometrics
Y Ni, C Hashimoto, B Li, Y Futami, X Dou… - Journal of Molecular …, 2008 - Elsevier
Self-association of (R)-1, 3-butanediol in a dilute carbon tetrachloride (CCl4) solution was
studied by infrared (IR) spectroscopy in combination with density functional theory (DFT) …
studied by infrared (IR) spectroscopy in combination with density functional theory (DFT) …
[图书][B] Computational Methods In Quantum Chemistry, Volume 2: Quantum Chemistry
MW Evans, A Hasanein - 1996 - books.google.com
This book provides a comprehensive account, from first principles, of the methods of
numerical quantum mechanics, beginning with formulations and fundamental postulates …
numerical quantum mechanics, beginning with formulations and fundamental postulates …