메뉴 건너뛰기




Volumn 118, Issue 8, 2014, Pages 1527-1537

Pnicogen bonds between X=PH3 (X = O, S, NH, CH2) and phosphorus and nitrogen bases

Author keywords

[No Author keywords available]

Indexed keywords

ABSOLUTE VALUES; CHARGE TRANSFER ENERGY; COMPLEX FORMATIONS; ELECTRON DONORS; LONE PAIR ELECTRONS; NITROGEN AND PHOSPHORUS; NITROGEN BASIS; POSITIVE CHARGES;

EID: 84897626667     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp411623h     Document Type: Article
Times cited : (81)

References (70)
  • 1
    • 0029142579 scopus 로고
    • Specificity and Orientation of Trigonal Carboxyl Esters and Tetrahedral Alkylphosphonyl Esters in Cholinesterases
    • Hosea, N. A.; Berman, H. A.; Taylor, P. Specificity and Orientation of Trigonal Carboxyl Esters and Tetrahedral Alkylphosphonyl Esters in Cholinesterases Biochemistry 1995, 34, 11528-11536
    • (1995) Biochemistry , vol.34 , pp. 11528-11536
    • Hosea, N.A.1    Berman, H.A.2    Taylor, P.3
  • 2
    • 2642574347 scopus 로고    scopus 로고
    • Theoretical Study of the Structure and Bonding in Phosphatrane Molecules
    • Galasso, V. Theoretical Study of the Structure and Bonding in Phosphatrane Molecules J. Phys. Chem. A 2004, 108, 4497-4504
    • (2004) J. Phys. Chem. A , vol.108 , pp. 4497-4504
    • Galasso, V.1
  • 4
    • 78751525022 scopus 로고    scopus 로고
    • SH···N and SH···P Blue-Shifting H-Bonds and N···P Interactions in Complexes Pairing HSN with Amines and Phosphines
    • Solimannejad, M.; Gharabaghi, M.; Scheiner, S. SH··· N and SH···P Blue-Shifting H-Bonds and N·· ·P Interactions in Complexes Pairing HSN with Amines and Phosphines J. Chem. Phys. 2011, 134, 024312 (1-6)
    • (2011) J. Chem. Phys. , vol.134 , pp. 0243121-0243126
    • Solimannejad, M.1    Gharabaghi, M.2    Scheiner, S.3
  • 5
    • 79952494920 scopus 로고    scopus 로고
    • A New Noncovalent Force: Comparison of P···N Interaction with Hydrogen and Halogen Bonds
    • Scheiner, S. A New Noncovalent Force: Comparison of P·· ·N Interaction with Hydrogen and Halogen Bonds J. Chem. Phys. 2011, 134, 094315 (1-9)
    • (2011) J. Chem. Phys. , vol.134 , pp. 0943151-0943159
    • Scheiner, S.1
  • 6
    • 80052033913 scopus 로고    scopus 로고
    • Effects of Substituents upon the P···N Noncovalent Interaction: The Limits of its Strength
    • Scheiner, S. Effects of Substituents upon the P···N Noncovalent Interaction: The Limits of its Strength J. Phys. Chem. A 2011, 115, 11202-11209
    • (2011) J. Phys. Chem. A , vol.115 , pp. 11202-11209
    • Scheiner, S.1
  • 7
    • 84859599070 scopus 로고    scopus 로고
    • Substituent Effects on Cl···N, S·· ·N, and P···N Noncovalent Bonds
    • Adhikari, U.; Scheiner, S. Substituent Effects on Cl·· ·N, S···N, and P···N Noncovalent Bonds J. Phys. Chem. A 2012, 116, 3487-3497
    • (2012) J. Phys. Chem. A , vol.116 , pp. 3487-3497
    • Adhikari, U.1    Scheiner, S.2
  • 8
    • 84859156862 scopus 로고    scopus 로고
    • Sensitivity of Pnicogen, Chalcogen, Halogen and H-Bonds to Angular Distortions
    • Adhikari, U.; Scheiner, S. Sensitivity of Pnicogen, Chalcogen, Halogen and H-Bonds to Angular Distortions Chem. Phys. Lett. 2012, 532, 31-35
    • (2012) Chem. Phys. Lett. , vol.532 , pp. 31-35
    • Adhikari, U.1    Scheiner, S.2
  • 9
    • 80052946858 scopus 로고    scopus 로고
    • Can Two Trivalent N Atoms Engage in a Direct N···N Noncovalent Interaction?
    • Scheiner, S. Can Two Trivalent N Atoms Engage in a Direct N···N Noncovalent Interaction? Chem. Phys. Lett. 2011, 514, 32-35
    • (2011) Chem. Phys. Lett. , vol.514 , pp. 32-35
    • Scheiner, S.1
  • 10
    • 80052038901 scopus 로고    scopus 로고
    • Effects of Multiple Substitution upon the P···N Noncovalent Interaction
    • Scheiner, S. Effects of Multiple Substitution upon The P···N Noncovalent Interaction Chem. Phys. 2011, 387, 79-84
    • (2011) Chem. Phys. , vol.387 , pp. 79-84
    • Scheiner, S.1
  • 11
    • 79955688274 scopus 로고    scopus 로고
    • On the Properties of X···N Noncovalent Interactions for First-, Second-, and Third-Row X Atoms
    • Scheiner, S. On the Properties of X···N Noncovalent Interactions for First-, Second-, and Third-Row X Atoms J. Chem. Phys. 2011, 134, 164313 (1-9)
    • (2011) J. Chem. Phys. , vol.134 , pp. 1643131-1643139
    • Scheiner, S.1
  • 12
    • 81155124985 scopus 로고    scopus 로고
    • Comparison of P···D (D = P, N) with other Noncovalent Bonds in Molecular Aggregates
    • Adhikari, U.; Scheiner, S. Comparison of P···D (D = P, N) with other Noncovalent Bonds in Molecular Aggregates J. Chem. Phys. 2011, 135, 184306 (1-10)
    • (2011) J. Chem. Phys. , vol.135 , pp. 1843061-18430610
    • Adhikari, U.1    Scheiner, S.2
  • 13
    • 80053928186 scopus 로고    scopus 로고
    • Abilities of Different Electron Donors (D) to Engage in a P···D Noncovalent Interaction
    • Scheiner, S.; Adhikari, U. Abilities of Different Electron Donors (D) to Engage in a P···D Noncovalent Interaction J. Phys. Chem. A 2011, 115, 11101-11110
    • (2011) J. Phys. Chem. A , vol.115 , pp. 11101-11110
    • Scheiner, S.1    Adhikari, U.2
  • 14
    • 79960965906 scopus 로고    scopus 로고
    • Weak H-Bonds. Comparisons of CHO to NHO in Proteins and PHN to Direct PN Interactions
    • Scheiner, S. Weak H-Bonds. Comparisons of CHO to NHO in Proteins and PHN to Direct PN Interactions Phys. Chem. Chem. Phys. 2011, 13, 13860-13872
    • (2011) Phys. Chem. Chem. Phys. , vol.13 , pp. 13860-13872
    • Scheiner, S.1
  • 17
    • 84861576672 scopus 로고    scopus 로고
    • Effects of Carbon Chain Substituents on the P···N Noncovalent Bond
    • Adhikari, U.; Scheiner, S. Effects of Carbon Chain Substituents on the P···N Noncovalent Bond Chem. Phys. Lett. 2012, 536, 30-33
    • (2012) Chem. Phys. Lett. , vol.536 , pp. 30-33
    • Adhikari, U.1    Scheiner, S.2
  • 24
    • 84866992457 scopus 로고    scopus 로고
    • Pnicogen-π Complexes: Theoretical Study and Biological Implications
    • Bauzá, A.; Quiñonero, D.; Deyà, P. M.; Frontera, A. Pnicogen-π Complexes: Theoretical Study and Biological Implications Phys. Chem. Chem. Phys. 2012, 14, 14061-14066
    • (2012) Phys. Chem. Chem. Phys. , vol.14 , pp. 14061-14066
    • Bauzá, A.1    Quiñonero, D.2    Deyà, P.M.3    Frontera, A.4
  • 27
    • 84876275366 scopus 로고    scopus 로고
    • Phosphorus as a Simultaneous Electron-Pair Acceptor in Intermolecular P···N Pnicogen Bonds and Electron-Pair Donor to Lewis Acids
    • Del Bene, J. E.; Alkorta, I.; Sánchez-Sanz, G.; Elguero, J. Phosphorus as a Simultaneous Electron-Pair Acceptor in Intermolecular P···N Pnicogen Bonds and Electron-Pair Donor to Lewis Acids J. Phys. Chem. A 2013, 117, 3133-3141
    • (2013) J. Phys. Chem. A , vol.117 , pp. 3133-3141
    • Del Bene, J.E.1    Alkorta, I.2    Sánchez-Sanz, G.3    Elguero, J.4
  • 28
    • 84876867173 scopus 로고    scopus 로고
    • Complexes between Dihydrogen and Amine, Phosphine, and Arsine Derivatives. Hydrogen Bond versus Pnictogen Interaction
    • Grabowski, S. J.; Alkorta, I.; Elguero, J. Complexes between Dihydrogen and Amine, Phosphine, and Arsine Derivatives. Hydrogen Bond versus Pnictogen Interaction J. Phys. Chem. A 2013, 117, 3243-3251
    • (2013) J. Phys. Chem. A , vol.117 , pp. 3243-3251
    • Grabowski, S.J.1    Alkorta, I.2    Elguero, J.3
  • 29
    • 84877734097 scopus 로고    scopus 로고
    • Halogen Bonding and Other σ-Hole Interactions: A Perspective
    • Politzer, P.; Murray, J.; Clark, T. Halogen Bonding and Other σ-Hole Interactions: a Perspective Phys. Chem. Chem. Phys. 2013, 15, 11178-11189
    • (2013) Phys. Chem. Chem. Phys. , vol.15 , pp. 11178-11189
    • Politzer, P.1    Murray, J.2    Clark, T.3
  • 35
    • 0002204406 scopus 로고
    • An Ab Initio Study of the [1,2] Proton Transfer from Phosphine Oxide to Phosphinic Acid
    • Cramer, C. J.; Dykstra, C. E.; Denmark, S. E. An Ab Initio Study of the [1,2] Proton Transfer from Phosphine Oxide to Phosphinic Acid Chem. Phys. Lett. 1987, 136, 17-21
    • (1987) Chem. Phys. Lett. , vol.136 , pp. 17-21
    • Cramer, C.J.1    Dykstra, C.E.2    Denmark, S.E.3
  • 37
    • 0033577268 scopus 로고    scopus 로고
    • The Electron Localization Function (ELF) Description of the PO Bond in Phosphine Oxide
    • Chesnut, D. B.; Savin, A. The Electron Localization Function (ELF) Description of the PO Bond in Phosphine Oxide J. Am. Chem. Soc. 1999, 121, 2335-2336
    • (1999) J. Am. Chem. Soc. , vol.121 , pp. 2335-2336
    • Chesnut, D.B.1    Savin, A.2
  • 38
    • 0000273571 scopus 로고    scopus 로고
    • Theoretical Study of Strong Hydrogen Bonds between Neutral Molecules: The Case of Amine Oxides and Phosphine Oxides as Hydrogen Bond Acceptors
    • Alkorta, I.; Elguero, J. Theoretical Study of Strong Hydrogen Bonds between Neutral Molecules: The Case of Amine Oxides and Phosphine Oxides as Hydrogen Bond Acceptors J. Phys. Chem. A 1999, 103, 272-279
    • (1999) J. Phys. Chem. A , vol.103 , pp. 272-279
    • Alkorta, I.1    Elguero, J.2
  • 39
    • 0036140619 scopus 로고    scopus 로고
    • Three-versus Four-Coordinate Phosphorus in the Gas Phase and in Solution: Treacherous Relative Energies for Phosphine Oxide and Phosphinous Acid
    • Weselowski, S. S.; Brinkmann, N. R.; Valeev, E. F.; Schaefer, H. F., III; Repasky, M. P.; Jorgensen, W. L. Three-versus Four-Coordinate Phosphorus in the Gas Phase and in Solution: Treacherous Relative Energies for Phosphine Oxide and Phosphinous Acid J. Chem. Phys. 2002, 116, 112-122
    • (2002) J. Chem. Phys. , vol.116 , pp. 112-122
    • Weselowski, S.S.1    Brinkmann, N.R.2    Valeev, E.F.3    Schaefer III, H.F.4    Repasky, M.P.5    Jorgensen, W.L.6
  • 41
    • 33748434308 scopus 로고    scopus 로고
    • The Structure of Protonated HCP: A Classical or non-Classical Ion?
    • Del Bene, J. E.; Alkorta, I.; Elguero, J. The Structure of Protonated HCP: A Classical or non-Classical Ion? Chem. Phys. Lett. 2006, 429, 23-26
    • (2006) Chem. Phys. Lett. , vol.429 , pp. 23-26
    • Del Bene, J.E.1    Alkorta, I.2    Elguero, J.3
  • 42
    • 35349004623 scopus 로고    scopus 로고
    • 3C-CP as Proton Acceptors in Protonated Complexes Containing Two Phosphorus Bases:Structures, Binding Energies, and Spin-Spin Coupling Constants
    • 3C-CP as Proton Acceptors in Protonated Complexes Containing Two Phosphorus Bases:Structures, Binding Energies, and Spin-Spin Coupling Constants J. Phys. Chem. A 2007, 111, 9924-9930
    • (2007) J. Phys. Chem. A , vol.111 , pp. 9924-9930
    • Alkorta, I.1    Elguero, J.2    Del Bene, J.E.3
  • 45
    • 84987093700 scopus 로고
    • Approximate Fourth-Order Perturbation Theory of the Electron Correlation Energy
    • Krishnan, R.; Pople, J. A. Approximate Fourth-Order Perturbation Theory of the Electron Correlation Energy Int. J. Quantum Chem. 1978, 14, 91-100
    • (1978) Int. J. Quantum Chem. , vol.14 , pp. 91-100
    • Krishnan, R.1    Pople, J.A.2
  • 46
    • 36749119399 scopus 로고
    • Many-Body Perturbation Theory Applied to Electron Pair Correlation Energies. I. Closed-Shell First-Row Diatomic Hydrides
    • Bartlett, R. J.; Silver, D. M. Many-Body Perturbation Theory Applied to Electron Pair Correlation Energies. I. Closed-Shell First-Row Diatomic Hydrides J. Chem. Phys. 1975, 62, 3258-3268
    • (1975) J. Chem. Phys. , vol.62 , pp. 3258-3268
    • Bartlett, R.J.1    Silver, D.M.2
  • 47
    • 84987143265 scopus 로고
    • Many-Body Perturbation Theory, Coupled-Pair Many-Electron Theory, and the Importance of Quadruple Excitations for the Correlation Problem
    • Bartlett, R. J.; Purvis, G. D. Many-Body Perturbation Theory, Coupled-Pair Many-Electron Theory, and the Importance of Quadruple Excitations for the Correlation Problem Int. J. Quantum Chem. 1978, 14, 561-581
    • (1978) Int. J. Quantum Chem. , vol.14 , pp. 561-581
    • Bartlett, R.J.1    Purvis, G.D.2
  • 48
    • 33645611213 scopus 로고
    • Proton Affinities of Ammonia, Water, and Hydrogen Fluoride and their Anions: A Quest for the Basis-Set Limit Using the Dunning Augmented Correlation-Consistent Basis Sets
    • Del Bene, J. E. Proton Affinities of Ammonia, Water, and Hydrogen Fluoride and their Anions: a Quest for the Basis-Set Limit Using the Dunning Augmented Correlation-Consistent Basis Sets J. Phys. Chem. 1993, 97, 107-110
    • (1993) J. Phys. Chem. , vol.97 , pp. 107-110
    • Del Bene, J.E.1
  • 49
    • 33746614482 scopus 로고
    • Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron Through Neon and Hydrogen
    • Dunning, T. H., Jr. Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron Through Neon and Hydrogen J. Chem. Phys. 1989, 90, 1007-1023
    • (1989) J. Chem. Phys. , vol.90 , pp. 1007-1023
    • Dunning Jr., T.H.1
  • 50
    • 36449006587 scopus 로고
    • Gaussian Basis Sets for Use in Correlated Molecular Calculations. V. Core-valence Basis Sets for Boron Through Neon
    • Woon, D. E.; Dunning, T. H., Jr. Gaussian Basis Sets for Use in Correlated Molecular Calculations. V. Core-valence Basis Sets for Boron Through Neon J. Chem. Phys. 1995, 103, 4572-4585
    • (1995) J. Chem. Phys. , vol.103 , pp. 4572-4585
    • Woon, D.E.1    Dunning Jr., T.H.2
  • 54
    • 0011083499 scopus 로고
    • Intermolecular Interactions from a Natural Bond Orbital, Donor-Acceptor Viewpoint
    • Reed, A. E.; Curtiss, L. A.; Weinhold, F. Intermolecular Interactions from a Natural Bond Orbital, Donor-Acceptor Viewpoint Chem. Rev. 1988, 88, 899-926
    • (1988) Chem. Rev. , vol.88 , pp. 899-926
    • Reed, A.E.1    Curtiss, L.A.2    Weinhold, F.3
  • 56
    • 0000189651 scopus 로고
    • Density-Functional Thermochemistry. III. The Role of Exact Exchange
    • Becke, A. D. Density-Functional Thermochemistry. III. The Role of Exact Exchange J. Chem. Phys. 1993, 98, 5648-5652
    • (1993) J. Chem. Phys. , vol.98 , pp. 5648-5652
    • Becke, A.D.1
  • 57
    • 0345491105 scopus 로고
    • Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density
    • Lee, C.; Yang, W.; Parr, R. G. Development of the Colle-Salvetti Correlation-Energy Formula into a Functional of the Electron Density Phys. Rev. B 1988, 37, 785-789
    • (1988) Phys. Rev. B , vol.37 , pp. 785-789
    • Lee, C.1    Yang, W.2    Parr, R.G.3
  • 60
    • 40749094858 scopus 로고
    • Self-consistent Perturbation Theory of Diamagnetism. I. A Gauge-Invariant LCAO (Linear Combination of Atomic Orbitals) Method for NMR Chemical Shifts
    • Ditchfield, R. Self-consistent Perturbation Theory of Diamagnetism. I. A Gauge-Invariant LCAO (Linear Combination of Atomic Orbitals) Method for NMR Chemical Shifts Mol. Phys. 1974, 27, 789-807
    • (1974) Mol. Phys. , vol.27 , pp. 789-807
    • Ditchfield, R.1
  • 61
    • 0001741543 scopus 로고    scopus 로고
    • Electron Correlation Effects on the Theoretical Calculation of Nuclear Magnetic Resonance Spin-Spin Coupling Constants
    • Perera, S. A.; Nooijen, M.; Bartlett, R. J. Electron Correlation Effects on the Theoretical Calculation of Nuclear Magnetic Resonance Spin-Spin Coupling Constants J. Chem. Phys. 1996, 104, 3290-3305
    • (1996) J. Chem. Phys. , vol.104 , pp. 3290-3305
    • Perera, S.A.1    Nooijen, M.2    Bartlett, R.J.3
  • 62
    • 0542388793 scopus 로고
    • Coupled-Cluster Calculations of Indirect Nuclear Coupling Constants: The Importance of non-Fermi Contact Contributions
    • Perera, S. A.; Sekino, H.; Bartlett, R. J. Coupled-Cluster Calculations of Indirect Nuclear Coupling Constants: The Importance of non-Fermi Contact Contributions J. Chem. Phys. 1994, 101, 2186-2191
    • (1994) J. Chem. Phys. , vol.101 , pp. 2186-2191
    • Perera, S.A.1    Sekino, H.2    Bartlett, R.J.3
  • 63
    • 26344435738 scopus 로고
    • Fully Optimized Contracted Gaussian Basis Sets for Atoms Li to Kr
    • Schäfer, A.; Horn, H.; Ahlrichs, R. Fully Optimized Contracted Gaussian Basis Sets for Atoms Li to Kr J. Chem. Phys. 1992, 97, 2571-2577
    • (1992) J. Chem. Phys. , vol.97 , pp. 2571-2577
    • Schäfer, A.1    Horn, H.2    Ahlrichs, R.3
  • 65
    • 84861871243 scopus 로고    scopus 로고
    • What is a Hydrogen Bond? Mutually Consistent Theoretical and Experimental Criteria for Characterizing H-Bonding Interactions
    • Weinhold, F.; Klein, R. A. What is a Hydrogen Bond? Mutually Consistent Theoretical and Experimental Criteria for Characterizing H-Bonding Interactions Mol. Phys. 2012, 110, 565-579
    • (2012) Mol. Phys. , vol.110 , pp. 565-579
    • Weinhold, F.1    Klein, R.A.2
  • 66
    • 84876909799 scopus 로고    scopus 로고
    • Hydrogen and Halogen Bonds are Ruled by the Same Mechanisms
    • Grabowski, S. J. Hydrogen and Halogen Bonds are Ruled by the Same Mechanisms Phys. Chem. Chem. Phys. 2013, 15, 7249-7259
    • (2013) Phys. Chem. Chem. Phys. , vol.15 , pp. 7249-7259
    • Grabowski, S.J.1
  • 70
    • 34247475698 scopus 로고    scopus 로고
    • 33S: The Importance of Nonbonding Pairs of Electrons
    • 33S: The Importance of Nonbonding Pairs of Electrons J. Phys. Chem. A 2007, 111, 2517-2526
    • (2007) J. Phys. Chem. A , vol.111 , pp. 2517-2526
    • Del Bene, J.E.1    Elguero, J.2


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.