메뉴 건너뛰기




Volumn 117, Issue 31, 2013, Pages 6893-6903

Characterizing complexes with pnicogen bonds involving sp2 hybridized phosphorus atoms: (H2C=PX)2 with X = F, Cl, OH, CN, NC, CCH, H, CH3, and BH2

Author keywords

[No Author keywords available]

Indexed keywords

CHEMICAL SHIELDING; ELECTRONEGATIVE SUBSTITUENTS; EQUILIBRIUM CONFORMATION; EQUILIBRIUM STRUCTURES; LINEAR ALIGNMENTS; PLANAR EQUILIBRIUM; POTENTIAL SURFACES; SPIN-SPIN COUPLING CONSTANTS;

EID: 84881410029     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp4063109     Document Type: Article
Times cited : (73)

References (58)
  • 1
    • 84966283059 scopus 로고
    • Synthesis and X-ray Structure of Binaphthyl-Based Macrocyclic Diphosphanes and their Ni(II) and Pd(II) Complexes
    • Widhalm, M.; Kratky, C. Synthesis and X-ray Structure of Binaphthyl-Based Macrocyclic Diphosphanes and their Ni(II) and Pd(II) Complexes Chem. Ber. 1992, 125, 679-689
    • (1992) Chem. Ber. , vol.125 , pp. 679-689
    • Widhalm, M.1    Kratky, C.2
  • 2
    • 0000358758 scopus 로고
    • Interpretation of Bond Dissociation Energies and Anion-Neutral Molecule Interactions
    • Drago, R. S.; Wong, N.; Ferris, D. C. Interpretation of Bond Dissociation Energies and Anion-Neutral Molecule Interactions J. Am. Chem. Soc. 1991, 113, 1970-1977
    • (1991) J. Am. Chem. Soc. , vol.113 , pp. 1970-1977
    • Drago, R.S.1    Wong, N.2    Ferris, D.C.3
  • 3
    • 0001695730 scopus 로고
    • Coordination at Phosphorus: Donor-Acceptor Interaction in Three- and Four-Coordinated Phosphorus Compounds
    • Carré, F.; Chuit, C.; Corriu, R. J. P.; Mongorte, P.; Nayyar, N. K.; Reyé, C. Coordination at Phosphorus: Donor-Acceptor Interaction in Three- and Four-Coordinated Phosphorus Compounds J. Organomet. Chem. 1995, 499, 147-154
    • (1995) J. Organomet. Chem. , vol.499 , pp. 147-154
    • Carré, F.1    Chuit, C.2    Corriu, R.J.P.3    Mongorte, P.4    Nayyar, N.K.5    Reyé, C.6
  • 4
    • 34547957478 scopus 로고    scopus 로고
    • Predicted New Type of Directional Noncovalent Interaction
    • Murray, J. S.; Lane, P.; Politzer, P. Predicted New Type of Directional Noncovalent Interaction Int. J. Quantum Chem. 2007, 107, 2286-2292
    • (2007) Int. J. Quantum Chem. , vol.107 , pp. 2286-2292
    • Murray, J.S.1    Lane, P.2    Politzer, P.3
  • 5
    • 57749112907 scopus 로고    scopus 로고
    • Theoretical Studies on the Nature of Bonding in σ-Hole Complexes
    • Mohajeri, A.; Pakirai, A. H.; Bagheri, N. Theoretical Studies on the Nature of Bonding in σ-Hole Complexes Chem. Phys. Lett. 2009, 467, 393-397
    • (2009) Chem. Phys. Lett. , vol.467 , pp. 393-397
    • Mohajeri, A.1    Pakirai, A.H.2    Bagheri, N.3
  • 7
    • 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
    • 024312
    • 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. 1-6
    • Solimannejad, M.1    Gharabaghi, M.2    Scheiner, S.3
  • 8
    • 79952494920 scopus 로고    scopus 로고
    • New Noncovalent Force: Comparison of P···N Interaction with Hydrogen and Halogen Bonds
    • 094315
    • Scheiner, S. 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. 1-9
    • Scheiner, S.1
  • 9
    • 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
  • 11
    • 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
  • 12
    • 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
  • 13
    • 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
  • 14
    • 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
  • 15
    • 79955688274 scopus 로고    scopus 로고
    • On the Properties of X···N Noncovalent Interactions for First-, Second-, and Third-Row X Atoms
    • 164313
    • 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. 1-9
    • Scheiner, S.1
  • 16
    • 81155124985 scopus 로고    scopus 로고
    • Comparison of P···D (D = P, N) with other Noncovalent Bonds in Molecular Aggregates
    • 184306
    • 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. 1-10
    • Adhikari, U.1    Scheiner, S.2
  • 17
    • 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
  • 18
    • 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
  • 21
    • 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
  • 29
    • 84867142518 scopus 로고    scopus 로고
    • Perspectives on Halogen Bonding and Other σ-hole Interactions: Lex Parsimoniae (Occam's Razor)
    • Politzer, P.; Riley, K. E.; Bulat, F. A.; Murray, J. S. Perspectives on Halogen Bonding and Other σ-hole Interactions: Lex Parsimoniae (Occam's Razor) Comput. Theor. Chem. 2012, 998, 2-9
    • (2012) Comput. Theor. Chem. , vol.998 , pp. 2-9
    • Politzer, P.1    Riley, K.E.2    Bulat, F.A.3    Murray, J.S.4
  • 30
    • 84877734097 scopus 로고    scopus 로고
    • Halogen bonding and other σ-hole interactions: A perspective
    • 10.1039/c3cp00054k
    • Politzer, P.; Murray, J. S.; Clark, T. Halogen bonding and other σ-hole interactions: A perspective Phys. Chem. Chem. Phys. 2013, 10.1039/c3cp00054k
    • (2013) Phys. Chem. Chem. Phys.
    • Politzer, P.1    Murray, J.S.2    Clark, T.3
  • 31
    • 84874102873 scopus 로고    scopus 로고
    • The Pnicogen Bond: Its Relation to Hydrogen, Halogen, and Other Noncovalent Bonds
    • Scheiner, S. The Pnicogen Bond: Its Relation to Hydrogen, Halogen, and Other Noncovalent Bonds Acc. Chem. Res. 2013, 46, 280-288
    • (2013) Acc. Chem. Res. , vol.46 , pp. 280-288
    • Scheiner, S.1
  • 32
    • 84866336078 scopus 로고    scopus 로고
    • Interplay of F-H···F Hydrogen Bonds and P···N Pnicogen Bonds
    • Del Bene, J. E.; Alkorta, I.; Sánchez-Sanz, G.; Elguero, J. Interplay of F-H···F Hydrogen Bonds and P···N Pnicogen Bonds J. Phys. Chem. A 2012, 116, 9205-9213
    • (2012) J. Phys. Chem. A , vol.116 , pp. 9205-9213
    • Del Bene, J.E.1    Alkorta, I.2    Sánchez-Sanz, G.3    Elguero, J.4
  • 33
    • 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
  • 37
    • 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
  • 38
    • 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
  • 39
    • 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
  • 40
    • 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
  • 41
    • 33746614482 scopus 로고
    • Gaussian Basis Sets for Use in Correlated Molecular Calculations. I. The Atoms Boron through Neon and Hydrogen
    • Dunning, T. H. 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, T.H.1
  • 42
    • 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. 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, T.H.2
  • 46
    • 80855129745 scopus 로고    scopus 로고
    • TK Gristmill Software: Overland Park, KS.
    • Keith, T. A. AIMAll; TK Gristmill Software: Overland Park, KS, 2011; aim.tkgristmill.com.
    • (2011) AIMAll
    • Keith, T.A.1
  • 47
    • 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
  • 50
    • 77957863625 scopus 로고    scopus 로고
    • Quantitative Analysis of Molecular Surfaces: Areas, Volumes, Electrostatic Potentials and Average Local Ionization Energies
    • Bulat, F.; Toro-Labbé, A.; Brinck, T.; Murray, J.; Politzer, P. Quantitative Analysis of Molecular Surfaces: Areas, Volumes, Electrostatic Potentials and Average Local Ionization Energies J. Mol. Model. 2010, 16, 1679-1693
    • (2010) J. Mol. Model. , vol.16 , pp. 1679-1693
    • Bulat, F.1    Toro-Labbé, A.2    Brinck, T.3    Murray, J.4    Politzer, P.5
  • 52
    • 40749094858 scopus 로고
    • Self-Consistent Perturbation Theory of Diamagnetism I. A Gauge-Invariant LCAO Method for NMR Chemical Shifts
    • Ditchfield, R. Self-Consistent Perturbation Theory of Diamagnetism I. A Gauge-Invariant LCAO Method for NMR Chemical Shifts Mol. Phys. 1974, 27, 789-807
    • (1974) Mol. Phys. , vol.27 , pp. 789-807
    • Ditchfield, R.1
  • 53
    • 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
  • 54
    • 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, 2186-2196
    • (1994) J. Chem. Phys. , vol.101 , pp. 2186-2196
    • Perera, S.A.1    Sekino, H.2    Bartlett, R.J.3
  • 55
    • 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


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.