11
Views
1
CrossRef citations to date
0
Altmetric
Review

Relative stabilities of two difluorodiazene isomers: density functional and molecular orbital studies

Pages 1-10 | Published online: 08 Jun 2012

References

  • Cotton FA, Wilkinson G, Murillo CA, Bochmann M. Advanced Inorganic Chemistry. 6th ed. USA: John Wiley & Sons Ltd; 2008:337.
  • Mourao ZS, Melo A. Energy decomposition analysis of cis and trans isomers of 1,2dihaloethylenes and 2-butene. JMol Str THEOCHEM. 2010;946(1–3):7–12.
  • Ismail N, Vairamani M, Rao R N. Determination of cis and trans isomers of monocrotophosin technical products reversed phase column liquid chromatography. J Chromatogr A. 2000;903(1–2):255–260.
  • Concepcio J, Loeb B, Simon Manso Y, Zuloaga F. Influence of L-type ligand on the relative stability and inter conversion of cis-trans [Ru(Phen)2L2]n+ type complexes - a theoretical study. Polyhedron. 2000;19(22–23):2297–2302.
  • Hush NS, Schambuger J, Bacskay GB. A quantum chemical computational study of the relative stabilities of cis and trans platinum dichloride in aqueous solution. Coord Chem Rev. 2005;249(34):299–311.
  • Dolgonos G. Relative stability and thermodynamic properties of Si2H4 isomers. Chem Phys Lett. 2008;466(1–3):11–15. 2 4
  • Alfaia CMM, Riberio PJLC, Trigo MJP, et al. Irradiation effect on fatty acid composition and conjugated linoleic acid isomers in frozen lamb meat. Meat Sci. 2007;77(4):689–695.
  • Senthilkumar K, Kolandaivel P. Molecular structure conformational stability and cis effect of 1,4-dichlorobutadiene - a quantum chemical study. J Mol Str THEOCHEM. 2002;577(1):69–79.
  • Kuznetsov ML, Hankka M, Pombeiro JL, Nazarov AA, Kukushkin VY. Theoretical study of the relative stability of isomeric forms of platinum carboxamide complexes. Inorganica Chim Acta. 2003;350:245–251.
  • Paul A, Bittermann H, Gmeiner P. Triazolopeptides: chiro specific synthesis and cis/trans prolyl ratios of structural isomers. Tetrahedron. 2006;62(38):8919–8927.
  • Kang YK. Cis-trans isomerization of N-acetyl-N/-methyl amides of 5-methyl praline and 5,5,-dimethylproline. J Mol Str THEOCHEM. 2002;585(1–3):209–221.
  • Dasgupta B, Chakraborti P, Basu G. Enhanced stability of cis pro-pro peptide bed in pro-pro-phe sequence motif. FEBS Lett. 2007;581(23):4529–4532.
  • Schieber A, Caele R. Occurrence of carotenoid isomers in food technological, analytical, and nutritional implications. Trends Food Sci Technol. 2005;16(9):416–422.
  • Geerlings P, De Proft F, Langenaeker W. Conceptual density functional theory. Chem Rev. 2003;103(5):1793–1873.
  • Chermette H. Chemical reactivity indexes in density functional theory. JComput Chem. 1999;20(1):129–154.
  • Parr RG, Donelly RA, Levy M, Palke WE. Electronegativity: the density functional view point. J Chem Phys. 1978;68(18):3801–3807.
  • Jaque P, Toro-Labbe A. Characterization of copper cluster through the use of density functional theory reactivity descriptors. J Chem Phys. 2002;117(7):3208–3218.
  • Gutierrez-oliva S, Jaque P, Toro-Labbe A. Using Sanderson’s principle to estimate global electronic properties and bond energies of hydrogen-bonded complexes. J Phys Chem A. 2000;104(39):8955–8964.
  • Perez P, Toro-Labbe A. Characterization of keto enol tautomerism of acetyl derivatives from the analysis of energy: chemical potential and hardness. J Phys Chem A. 2000;104(7):1557–1562.
  • Toro-Labbe A. Characterization of chemical reactions from the profiles of energy, chemical potential and hardness. J Phys Chem A. 1999;103(22):4398–4403.
  • Zhou Z, Parr RG. Activation hardness: new index for describing the orientation of electrophilic aromatic substitution. J Am Chem Soc.1990;112(15):5720–5724.
  • Pearson RG. Recent advances in the concept of hard and soft acids and bases. J Chem Educ. 1987;64(7):561–567.
  • Pearson RG. Maximum chemical and physical hardness. J Chem Educ. 1999;76(2):267–274.
  • Pearson RG. Electronic spectra and chemical reactivity. J Am Chem Soc. 1988;110(7):2092–2097.
  • Pearson RG. The principle of maximum hardness. Acc Chem Res. 1993;26(5):250–255.
  • Gazquez JL. Bond energies and hardness differences. J Phys Chem A. 1997;101(49):9464–9469.
  • Sola M, Toro-Labbe A. The Hammond postulate and the principle of maximum hardness in some intramolecular rearrangement reactions. J Phys Chem A. 1999;103(44):8847–8852.
  • Datta D. On Pearson′s HSAB principle Inorg Chem. 1992;31(13):2797.
  • Torrent-Sucarrat M, JLuis JM, M. Duran, Sola M. The hardness profile as a tool to detect spurious stationary points in the potential energy surface. J Chem Phys. 2004;120(23):10914–10924.
  • Parr RG, Chattaraj PK. Principle of maximum hardness. J Am Chem Soc. 1991;113(5):1854–1855.
  • Chattaraj PK, Lee H, Parr RG. HSAB principle. J Am Chem Soc. 1991;113(5):1855–1856.
  • Gutierrez-oliva S, Jaque P, Toro-Labbe A. Reviews in Modern Quantum Chemistry: A Celebration with Contributions of RG Parr andKD Sen. Singapore: World Scientific Press; 2002.
  • Torrent-Sucarrat M, Luis J, Duran M, Sola M. On the validity of the maximum hardness and minimum polarizability principles for nontotally symmetric vibrations. J Am Chem Soc. 2001;123(32):7951–7952.
  • Morell C, Grand A, Toro-Labbe A. New dual descriptor for chemical reactivity. J Phys Chem A. 2005;109(1):205–212.
  • Ghosh DC, Jana J, Biswas R. Quantum chemical study of the umbrella inversion of the ammonia molecule. Int J Quantum Chem. 2000;80(1):1–26.
  • Ghosh DC, Jana J, Bhattacharyya S. Density functional and molecular orbital study of physical process of inversion of nitrogen trifluoride (NF3) molecule. Int J Quantum Chem. 2002;87(3):111–134.
  • Ghosh DC. Density functional and frontier orbital study of the physical process of the conformational isomerism of ethane. JInd Chem Soc. 2002;79(3):240–248.
  • Nguyen TN, De Proft F, Nguyen MT, Geerlings P. Theoretical study of [2+1] cycloaddition of CO and CS to acetylenes forming cyclopropenones and cyclopropenethiones. JOrg Chem. 2001; 66(12): 4316–4326.
  • Nguyen LT, De Proft F, Nguyen MT, Geerlings P. Theoretical study of cyclopropenones and cyclopropenethiones: principles decomposition via intermediates. J Chem Soc Perkin 1. 2001;2(6):898–905.
  • Chandra AK, Nguyen MT. Density functional approach to regiochemistry, activation energy, and hardness profile in 1,3-dipolar cycloadditions. J Phys Chem A. 1998;102(30):6181–6185.
  • Cardens-Jiron GI, Gutierrez-oliva S, Melin J, Toro-Labbé A. Relations between potential energy, electronic chemical potential, and hardness profiles. J Phys Chem A. 1997;101(25):4621–4627.
  • Cardens-Jiron GI, Letelier JR, Toro-Labbé A. The internal rotation of hydrogen thioperoxide: energy, chemical potential, and hardness profiles. J Phys Chem A. 1998;102(40):7864–7871.
  • Ghanty TK, Ghosh SK. Molecular hardness, polarizability, and valency variation of formamide and thioformamide on internal rotation: a density functional study. J Phys Chem A. 2000;104(13):2975–2979.
  • Uchimaru T, Chandra AK, Kawahara S, Matsumura K, Tsuzuki S, Mikami M. Internal bond rotation in substituted methyl radicals, H2B-CH2, H3C-CH2, H2N-CH2 and HO-CH2: hardness profiles. J Phys Chem A. 200;105(8):1343–1353.
  • Nguyen MT, Chandra AK, Sakai S, Morokuma K. Another look at the mechanism of the concerted 1,3-dipolar cycloaddition of fulminic acid to acetylene. J Org Chem. 1999;64(1):65–69.
  • Kar T, Scheiner S, Sannigrahi AB. Ab initio calculations of hardness and chemical potential of open shell systems using SCF, MP2 and MP4 methods. J Mol Struct THEOCHEM. 1998;427(1–3):79–85.
  • Roy RK, Chandra AK, Pal S. Correlation of polarizability, hardness and electronegativity: polyatomic molecules. J Phys Chem. 1994;98(41):10447–10450.
  • Martin RB. Localized and spectroscopic orbitals: Squirrel ears on water. J Chem Educ. 1988;65(8):668–670.
  • Pople JA, Beveridge DL. Approximate Molecular Orbital Theory. New York: Mc Graw-Hill; 1970.
  • Trindle C, Sinanoglu O. Semiempirical method for the determination of localized orbitals in molecules. J Chem Phys. 1968;49(1):65–71.
  • Fischer H, Kollmar H. Energy partitioning with the CNDO method. Theor Chim Acta. 1970;6(3):163–174.
  • Geerlings P, De Proft F, Langenaeker W. Density Functional Theory: A Bridge between Chemistry and Physics. VUB University Press: 1998.
  • Parr RG, Mortier WJ. The use of global and local molecular parameters for the analysis of the gas phase basicity of amines. J Am Chem Soc. 1986;108(19):5708–5711.
  • Koopmans T. Ordering of wave functions and eigenenergies to the individual electrons of an atom. Physica. 1933;1(1–6):104–113.
  • Pople JA, Santry DP, Segal GA. Approximate self-consistent molecular orbital theory. I. invariant procedures. J Chem Phys. 1965;43(10):S129.
  • Gordon MS. Molecular orbital study of internal rotation. J Am Chem Soc. 1969;91(12):3122–3140.
  • Edmiston C, Reudenberg K. Localized atomic and molecular orbitals. Rev Mod Phys. 1963;35(3):457–464.
  • Reudenberg K. The physical nature of the chemical bond. Rev Mod Phys. 1962;34(2):326–376.