The enthalpy of formation of selenocysteine: A G3 and G4 quantum chemical study

Rafael Notario; James S. Chickos; Joel F. Liebman

doi:10.1016/j.jct.2013.11.029

The enthalpy of formation of selenocysteine: A G3 and G4 quantum chemical study

Rafael Notario, James S. Chickos, Joel F. Liebman

University of Missouri-St. Louis

Research output: Contribution to journal › Article › peer-review

Abstract

<div class="line" id="line-7"> <span style='color: rgb(46, 46, 46); font-family: NexusSerif, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif; font-size: 18px;'> The gas phase enthalpy of formation of the amino acid containing selenium, selenocysteine, has been calculated using G3 and G4 calculations, the values being (−347.7 and −345.2) kJ · mol <span style='color: rgb(46, 46, 46); font-family: NexusSerif, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif; font-size: 13.5px;'> −1 <span style='color: rgb(46, 46, 46); font-family: NexusSerif, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif; font-size: 18px;'> , respectively. The enthalpies of formation of the counterpart amino acids containing oxygen and sulfur, serine and cysteine, have also been calculated. The enthalpies of formation of compounds H <span style='color: rgb(46, 46, 46); font-family: NexusSerif, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif; font-size: 13.5px;'> 2 <span style='color: rgb(46, 46, 46); font-family: NexusSerif, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif; font-size: 18px;'> Z, C <span style='color: rgb(46, 46, 46); font-family: NexusSerif, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif; font-size: 13.5px;'> 2 <span style='color: rgb(46, 46, 46); font-family: NexusSerif, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif; font-size: 18px;'> H <span style='color: rgb(46, 46, 46); font-family: NexusSerif, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif; font-size: 13.5px;'> 5 <span style='color: rgb(46, 46, 46); font-family: NexusSerif, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif; font-size: 18px;'> ZH and (C <span style='color: rgb(46, 46, 46); font-family: NexusSerif, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif; font-size: 13.5px;'> 2 <span style='color: rgb(46, 46, 46); font-family: NexusSerif, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif; font-size: 18px;'> H <span style='color: rgb(46, 46, 46); font-family: NexusSerif, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif; font-size: 13.5px;'> 5 <span style='color: rgb(46, 46, 46); font-family: NexusSerif, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif; font-size: 18px;'> ) <span style='color: rgb(46, 46, 46); font-family: NexusSerif, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif; font-size: 13.5px;'> 2 <span style='color: rgb(46, 46, 46); font-family: NexusSerif, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif; font-size: 18px;'> Z (Z <img src="https://sdfestaticassets-us-east-1.sciencedirectassets.com/shared-assets/16/entities/dbnd"/> <span style='color: rgb(46, 46, 46); font-family: NexusSerif, Georgia, "Times New Roman", Times, STIXGeneral, "Cambria Math", "Lucida Sans Unicode", "Microsoft Sans Serif", "Segoe UI Symbol", "Arial Unicode MS", serif; font-size: 18px;'> O, S, Se) have been calculated and compared with their available experimental values. The agreement between calculated and experimental values gives us confidence in our calculated values for the gas phase enthalpy of formation of selenocysteine. </div>

Original language	American English
Journal	The Journal of Chemical Thermodynamics
Volume	73
DOIs	https://doi.org/10.1016/j.jct.2013.11.029
State	Published - Jan 6 2014

Keywords

Cysteine
Enthalpy of formation
G3 and G4 calculations
Selenocysteine
Serine

Disciplines

Inorganic Chemistry

Access to Document

10.1016/j.jct.2013.11.029License: Unspecified

Cite this

@article{cb0a1ac4a7ef410195d1c76211908901,

title = "The enthalpy of formation of selenocysteine: A G3 and G4 quantum chemical study",

abstract = " The gas phase enthalpy of formation of the amino acid containing selenium, selenocysteine, has been calculated using G3 and G4 calculations, the values being (−347.7 and −345.2) kJ · mol −1 , respectively. The enthalpies of formation of the counterpart amino acids containing oxygen and sulfur, serine and cysteine, have also been calculated. The enthalpies of formation of compounds H 2 Z, C 2 H 5 ZH and (C 2 H 5 ) 2 Z (Z O, S, Se) have been calculated and compared with their available experimental values. The agreement between calculated and experimental values gives us confidence in our calculated values for the gas phase enthalpy of formation of selenocysteine. ",

keywords = "Cysteine, Enthalpy of formation, G3 and G4 calculations, Selenocysteine, Serine",

author = "Rafael Notario and Chickos, {James S.} and Liebman, {Joel F.}",

note = "The gas phase enthalpy of formation of the amino acid containing selenium, selenocysteine, has been calculated using G3 and G4 calculations, the value...",

year = "2014",

month = jan,

day = "6",

doi = "10.1016/j.jct.2013.11.029",

language = "American English",

volume = "73",

journal = "The Journal of Chemical Thermodynamics",

}

TY - JOUR

T1 - The enthalpy of formation of selenocysteine: A G3 and G4 quantum chemical study

AU - Notario, Rafael

AU - Chickos, James S.

AU - Liebman, Joel F.

N1 - The gas phase enthalpy of formation of the amino acid containing selenium, selenocysteine, has been calculated using G3 and G4 calculations, the value...

PY - 2014/1/6

Y1 - 2014/1/6

N2 - The gas phase enthalpy of formation of the amino acid containing selenium, selenocysteine, has been calculated using G3 and G4 calculations, the values being (−347.7 and −345.2) kJ · mol −1 , respectively. The enthalpies of formation of the counterpart amino acids containing oxygen and sulfur, serine and cysteine, have also been calculated. The enthalpies of formation of compounds H 2 Z, C 2 H 5 ZH and (C 2 H 5 ) 2 Z (Z O, S, Se) have been calculated and compared with their available experimental values. The agreement between calculated and experimental values gives us confidence in our calculated values for the gas phase enthalpy of formation of selenocysteine.

AB - The gas phase enthalpy of formation of the amino acid containing selenium, selenocysteine, has been calculated using G3 and G4 calculations, the values being (−347.7 and −345.2) kJ · mol −1 , respectively. The enthalpies of formation of the counterpart amino acids containing oxygen and sulfur, serine and cysteine, have also been calculated. The enthalpies of formation of compounds H 2 Z, C 2 H 5 ZH and (C 2 H 5 ) 2 Z (Z O, S, Se) have been calculated and compared with their available experimental values. The agreement between calculated and experimental values gives us confidence in our calculated values for the gas phase enthalpy of formation of selenocysteine.

KW - Cysteine

KW - Enthalpy of formation

KW - G3 and G4 calculations

KW - Selenocysteine

KW - Serine

UR - https://www.sciencedirect.com/science/article/pii/S0021961413004497

U2 - 10.1016/j.jct.2013.11.029

DO - 10.1016/j.jct.2013.11.029

M3 - Article

VL - 73

JO - The Journal of Chemical Thermodynamics

JF - The Journal of Chemical Thermodynamics

ER -

The enthalpy of formation of selenocysteine: A G3 and G4 quantum chemical study

Abstract

Keywords

Disciplines

Access to Document

Other files and links

Cite this