메뉴 건너뛰기




Volumn 38, Issue 3, 2009, Pages 303-313

Hydrogen-bonding interaction in a complex of amino acid with N,N-dimethylformamide studied by DFT calculations

Author keywords

AIM; Amino acids; Binding energy; Blue shift; DMF; Multiple hydrogen bonds

Indexed keywords


EID: 62649131070     PISSN: 00959782     EISSN: None     Source Type: Journal    
DOI: 10.1007/s10953-009-9368-5     Document Type: Article
Times cited : (13)

References (24)
  • 1
    • 0001719757 scopus 로고
    • Polarized C-H groups as novel hydrogen-bond donors in hydryl-F-alkyl esters: Unequivocal examples for the "pinchas Effect"
    • J.L. Adcock H. Zhang 1995 Polarized C-H groups as novel hydrogen-bond donors in hydryl-F-alkyl esters: unequivocal examples for the "Pinchas Effect" J. Org. Chem. 60 1999 2002
    • (1995) J. Org. Chem. , vol.60 , pp. 1999-2002
    • Adcock, J.L.1    Zhang, H.2
  • 2
    • 0022358609 scopus 로고
    • Lone-pair directionality in hydrogen-bond potential functions for molecular mechanics calculations: The inhibition of human carbonic anhydrase II by sulfonamides
    • V. Angelo D.D. Jack 1985 Lone-pair directionality in hydrogen-bond potential functions for molecular mechanics calculations: the inhibition of human carbonic anhydrase II by sulfonamides J. Am. Chem. Soc. 107 7653 7658
    • (1985) J. Am. Chem. Soc. , vol.107 , pp. 7653-7658
    • Angelo, V.1    Jack, D.D.2
  • 3
    • 62649142067 scopus 로고
    • Oxford University Press Oxford
    • Bader, R.F.W.: Atom in Molecules: A Quantum Theory, International Series of Monographs in Chemistry. Oxford University Press, Oxford (1990)
    • (1990)
    • Bader, R.F.W.1
  • 4
    • 0005355447 scopus 로고    scopus 로고
    • A bond path: A universal indicator of bonded interactions
    • R.F.W. Bader 1998 A bond path: a universal indicator of bonded interactions J. Phys. Chem. A 102 7314 7323
    • (1998) J. Phys. Chem. a , vol.102 , pp. 7314-7323
    • Bader, R.F.W.1
  • 6
    • 84890021933 scopus 로고
    • Calculations of small molecular interactions by differences of separate total energies. Some procedures with reduced errors
    • S.F. Boys F. Bernardi 1970 Calculations of small molecular interactions by differences of separate total energies. Some procedures with reduced errors Mol. Phys. 19 553 566
    • (1970) Mol. Phys. , vol.19 , pp. 553-566
    • Boys, S.F.1    Bernardi, F.2
  • 7
    • 84986468715 scopus 로고
    • Efficient diffuse function-augmented basis sets for anion calculations. III: The 3-21+G basis set for first-row elements, Li-F
    • T. Clark J. Chandrasekhar G.W. Spitznagel P.V.R. Schleyer 1983 Efficient diffuse function-augmented basis sets for anion calculations. III: The 3-21+G basis set for first-row elements, Li-F J. Comp. Chem. 4 294 301
    • (1983) J. Comp. Chem. , vol.4 , pp. 294-301
    • Clark, T.1    Chandrasekhar, J.2    Spitznagel, G.W.3    Schleyer, P.V.R.4
  • 8
    • 33745656984 scopus 로고    scopus 로고
    • Transition state stabilization and α-amino carbon acidity in alanine racemase
    • T.M. Dan N. Kwangho J.A. Gao 2006 Transition state stabilization and α-amino carbon acidity in alanine racemase J. Am. Chem. Soc. 128 8114 8115
    • (2006) J. Am. Chem. Soc. , vol.128 , pp. 8114-8115
    • Dan, T.M.1    Kwangho, N.2    Gao, J.A.3
  • 9
    • 36549091139 scopus 로고
    • Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets
    • M.J. Frisch J.A. Pople J.S. Binkley 1984 Self-consistent molecular orbital methods 25. Supplementary functions for Gaussian basis sets J. Chem. Phys. 80 3265 3269
    • (1984) J. Chem. Phys. , vol.80 , pp. 3265-3269
    • Frisch, M.J.1    Pople, J.A.2    Binkley, J.S.3
  • 11
    • 0036024488 scopus 로고    scopus 로고
    • Recent applications of density functional theory calculations to biomolecules
    • B. Fuqiang N.R. Kathryn W.G. James J.B. Russell 2002 Recent applications of density functional theory calculations to biomolecules Theor. Chem. Acc. 108 1 11
    • (2002) Theor. Chem. Acc. , vol.108 , pp. 1-11
    • Fuqiang, B.1    Kathryn, N.R.2    James, W.G.3    Russell, J.B.4
  • 13
    • 33846609268 scopus 로고    scopus 로고
    • Does the A⋯T or G⋯C base-pair possess enhanced stability? Quantifying the effects of CH⋯O interactions and secondary interactions on base-pair stability using a phenomenological analysis and ab initio calculations
    • R.Q. Jordan C.Z. Steven E.D.B. Janet S. Isaiah 2007 Does the A⋯T or G⋯C base-pair possess enhanced stability? Quantifying the effects of CH⋯O interactions and secondary interactions on base-pair stability using a phenomenological analysis and ab initio calculations J. Am. Chem. Soc. 129 934 941
    • (2007) J. Am. Chem. Soc. , vol.129 , pp. 934-941
    • Jordan, R.Q.1    Steven, C.Z.2    Janet, E.D.B.3    Isaiah, S.4
  • 14
    • 34547287693 scopus 로고    scopus 로고
    • Intramolecular interactions and cis peptidic bonds
    • P.F. Loos X. Assfeld J.L. Rivail 2007 Intramolecular interactions and cis peptidic bonds Theor. Chem. Acc. 118 165 171
    • (2007) Theor. Chem. Acc. , vol.118 , pp. 165-171
    • Loos, P.F.1    Assfeld, X.2    Rivail, J.L.3
  • 15
    • 0034310201 scopus 로고    scopus 로고
    • Prediction of the Raman spectrum of the aqueous formate anion by a combined density functional theory and self-consistent-reaction-field study
    • A.L. Magalhaes S.R.R.S. Madail M.J. Ramos 2000 Prediction of the Raman spectrum of the aqueous formate anion by a combined density functional theory and self-consistent-reaction-field study Theor. Chem. Acc. 105 68 76
    • (2000) Theor. Chem. Acc. , vol.105 , pp. 68-76
    • Magalhaes, A.L.1    Madail, S.R.R.S.2    Ramos, M.J.3
  • 17
    • 62649141588 scopus 로고
    • Oxford Science Oxford
    • Parr, R.G., Yang, W.: Density-Functional Theory of Atoms and Molecules. Oxford Science, Oxford (1989)
    • (1989)
    • Parr, R.G.1    Yang, W.2
  • 18
    • 0003372327 scopus 로고
    • The role of aromatic rings as hydrogen-bond acceptors in molecular recognition
    • M.F. Perutz 1993 The role of aromatic rings as hydrogen-bond acceptors in molecular recognition Phil. Trans. R. Soc. A 345 105 112
    • (1993) Phil. Trans. R. Soc. a , vol.345 , pp. 105-112
    • Perutz, M.F.1
  • 19
    • 0000448750 scopus 로고
    • Infrared absorption of aldehydic C-H group
    • S. Pinchas 1957 Infrared absorption of aldehydic C-H group Anal. Chem. 29 334 339
    • (1957) Anal. Chem. , vol.29 , pp. 334-339
    • Pinchas, S.1
  • 20
    • 0000516069 scopus 로고
    • Intramolecular hydrogen bonding in o-nitrobenzaldehyde and related compounds
    • S. Pinchas 1963 Intramolecular hydrogen bonding in o-nitrobenzaldehyde and related compounds J. Phys. Chem. 67 1862 1865
    • (1963) J. Phys. Chem. , vol.67 , pp. 1862-1865
    • Pinchas, S.1
  • 21
    • 0031226483 scopus 로고    scopus 로고
    • The orientation of N-H⋯O=C and N-H⋯N hydrogen bonds in biological systems: How good is a point charge as a model for a hydrogen bonding atom?
    • P.A. Robert B. Maria L.P. Sarah 1997 The orientation of N-H⋯O=C and N-H⋯N hydrogen bonds in biological systems: how good is a point charge as a model for a hydrogen bonding atom? J. Comput. -Aided Mol. Des. 11 479 490
    • (1997) J. Comput. -Aided Mol. Des. , vol.11 , pp. 479-490
    • Robert, P.A.1    Maria, B.2    Sarah, L.P.3
  • 22
    • 0000119245 scopus 로고
    • NMR spectroscopic study of the conformational preference of methoxycarbonyl and methyl substituted thiophenecarbaldehydes. Possibility of a hydrogen-bond-like interaction between formyl C-H and the ester carbonyl group
    • H. Satonaka K. Abe M. Hirota 1988 NMR spectroscopic study of the conformational preference of methoxycarbonyl and methyl substituted thiophenecarbaldehydes. Possibility of a hydrogen-bond-like interaction between formyl C-H and the ester carbonyl group Bull. Chem. Soc. Jpn. 61 2031 2037
    • (1988) Bull. Chem. Soc. Jpn. , vol.61 , pp. 2031-2037
    • Satonaka, H.1    Abe, K.2    Hirota, M.3
  • 23
    • 4243616770 scopus 로고
    • Enthalpies of interaction of some N-acetyl amides of L-serine. L-threonine and L-hydroxyproline dissolved in N,N-dimethylformamide at 298.15 K
    • A.H. Sijpkes P.O. Staneke G. Somsen 1990 Enthalpies of interaction of some N-acetyl amides of L-serine. L-threonine and L-hydroxyproline dissolved in N,N-dimethylformamide at 298.15 K Thermochim. Acta 167 65 72
    • (1990) Thermochim. Acta , vol.167 , pp. 65-72
    • Sijpkes, A.H.1    Staneke, P.O.2    Somsen, G.3
  • 24
    • 37049092886 scopus 로고
    • 1H nuclear magnetic resonance spectra of some cyanomethyl and benzyl sulphones
    • 1H nuclear magnetic resonance spectra of some cyanomethyl and benzyl sulphones. J. Chem. Soc. Perkin. Trans. II, 1130-1135 (1976)
    • (1976) J. Chem. Soc. Perkin. Trans. II , pp. 1130-1135
    • Sammes, M.P.1    Harlow, R.L.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.