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Volumn 119, Issue 8, 2015, Pages 1388-1395

Chalcogen and pnicogen bonds in complexes of neutral icosahedral and bicapped square-antiprismatic heteroboranes

Author keywords

[No Author keywords available]

Indexed keywords

ATOMS; QUANTUM THEORY;

EID: 84923936517     PISSN: 10895639     EISSN: 15205215     Source Type: Journal    
DOI: 10.1021/jp511101n     Document Type: Article
Times cited : (40)

References (55)
  • 2
    • 84873829260 scopus 로고    scopus 로고
    • Halogen Bonding: An Interim Discussion
    • Murray, J. S.; Politzer, P. Halogen Bonding: An Interim Discussion ChemPhysChem 2013, 14, 278-294
    • (2013) ChemPhysChem , vol.14 , pp. 278-294
    • Murray, J.S.1    Politzer, P.2
  • 3
    • 0035907730 scopus 로고    scopus 로고
    • Halogen Bonding: A Paradigm in Supramolecular Chemistry
    • Metrangolo, P.; Resnati, G. Halogen Bonding: A Paradigm in Supramolecular Chemistry Chem.-Eur. J. 2001, 7, 2511-2519
    • (2001) Chem.-Eur. J. , vol.7 , pp. 2511-2519
    • Metrangolo, P.1    Resnati, G.2
  • 5
    • 84860380236 scopus 로고    scopus 로고
    • Halogen Bonding for Rational Drug Design and new Drug Discovery
    • Lu, Y.; Liu, Y.; Xu, Z.; Li, H.; Liu, H.; Zhu, W. Halogen Bonding for Rational Drug Design and new Drug Discovery Expert Opin. Drug Discovery 2012, 7, 375-383
    • (2012) Expert Opin. Drug Discovery , vol.7 , pp. 375-383
    • Lu, Y.1    Liu, Y.2    Xu, Z.3    Li, H.4    Liu, H.5    Zhu, W.6
  • 6
    • 84874632186 scopus 로고    scopus 로고
    • Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology
    • Wilcken, R.; Zimmermann, M. O.; Lange, A.; Joerger, A. C.; Boeckler, F. M. Principles and Applications of Halogen Bonding in Medicinal Chemistry and Chemical Biology J. Med. Chem. 2013, 56, 1363-1388
    • (2013) J. Med. Chem. , vol.56 , pp. 1363-1388
    • Wilcken, R.1    Zimmermann, M.O.2    Lange, A.3    Joerger, A.C.4    Boeckler, F.M.5
  • 10
    • 0037063541 scopus 로고    scopus 로고
    • Nanotube Formation Favored by Chalcogen-Chalcogen Interactions
    • Werz, D. B.; Gleiter, R.; Rominger, F. Nanotube Formation Favored by Chalcogen-Chalcogen Interactions J. Am. Chem. Soc. 2002, 124, 10638-10639
    • (2002) J. Am. Chem. Soc. , vol.124 , pp. 10638-10639
    • Werz, D.B.1    Gleiter, R.2    Rominger, F.3
  • 11
    • 0037019551 scopus 로고    scopus 로고
    • Statistical and Theoretical Investigations on the Directionality of Nonbonded S···O Interactions. Implications for Molecular Design and Protein Engineering
    • Iwaoka, M.; Takemoto, S.; Tomoda, S. Statistical and Theoretical Investigations on the Directionality of Nonbonded S···O Interactions. Implications for Molecular Design and Protein Engineering J. Am. Chem. Soc. 2002, 124, 10613-10620
    • (2002) J. Am. Chem. Soc. , vol.124 , pp. 10613-10620
    • Iwaoka, M.1    Takemoto, S.2    Tomoda, S.3
  • 12
    • 0035531831 scopus 로고    scopus 로고
    • Statistical Characterization of Nonbonded S···O Interactions in Proteins
    • Iwaoka, M.; Takemoto, S.; Okada, M.; Tomoda, S. Statistical Characterization of Nonbonded S···O Interactions in Proteins Chem. Lett. 2001, 132-133
    • (2001) Chem. Lett. , pp. 132-133
    • Iwaoka, M.1    Takemoto, S.2    Okada, M.3    Tomoda, S.4
  • 13
    • 0026772847 scopus 로고
    • Computational Studies of Nonbonded Sulfur-Oxygen and Selenium-Oxygen Interactions in the Thiazole and Selenazole Nucleosides
    • Burling, F. T.; Goldstein, B. M. Computational Studies of Nonbonded Sulfur-Oxygen and Selenium-Oxygen Interactions in the Thiazole and Selenazole Nucleosides J. Am. Chem. Soc. 1992, 114, 2313-2320
    • (1992) J. Am. Chem. Soc. , vol.114 , pp. 2313-2320
    • Burling, F.T.1    Goldstein, B.M.2
  • 14
    • 0032495790 scopus 로고    scopus 로고
    • Intramolecular Nonbonded S···O Interaction Recognized in (Acylimino)thiadiazoline Derivatives as Angiotensin II Receptor Antagonists and Related Compounds
    • Nagao, Y.; Hirata, T.; Goto, S.; Sano, S.; Kakehi, A.; Iizuka, K.; Shiro, M. Intramolecular Nonbonded S···O Interaction Recognized in (Acylimino)thiadiazoline Derivatives as Angiotensin II Receptor Antagonists and Related Compounds J. Am. Chem. Soc. 1998, 120, 3104-3110
    • (1998) J. Am. Chem. Soc. , vol.120 , pp. 3104-3110
    • Nagao, Y.1    Hirata, T.2    Goto, S.3    Sano, S.4    Kakehi, A.5    Iizuka, K.6    Shiro, M.7
  • 15
    • 0032723112 scopus 로고    scopus 로고
    • The Bifunctional Active Site of S-Adenosylmethionine Synthetase. Roles of the Active Site Aspartates
    • Taylor, J. C.; Markham, G. D. The Bifunctional Active Site of S-Adenosylmethionine Synthetase. Roles of the Active Site Aspartates J. Biol. Chem. 1999, 274, 32909-32914
    • (1999) J. Biol. Chem. , vol.274 , pp. 32909-32914
    • Taylor, J.C.1    Markham, G.D.2
  • 18
    • 84887519675 scopus 로고    scopus 로고
    • Tetrel-Bonding Interaction: Rediscovered Supramolecular Force?
    • Bauzá, A.; Mooibroek, T. J.; Frontera, A. Tetrel-Bonding Interaction: Rediscovered Supramolecular Force? Angew. Chem., Int. Ed. 2013, 52, 12317-12321
    • (2013) Angew. Chem., Int. Ed. , vol.52 , pp. 12317-12321
    • Bauzá, A.1    Mooibroek, T.J.2    Frontera, A.3
  • 19
    • 84906545675 scopus 로고    scopus 로고
    • Statistical Analysis of σ-Holes: A Novel Complementary View on Halogen Bonding
    • Kolář, M.; Carloni, P. Statistical Analysis of σ-Holes: A Novel Complementary View on Halogen Bonding Phys. Chem. Chem. Phys. 2014, 16, 19111-19114
    • (2014) Phys. Chem. Chem. Phys. , vol.16 , pp. 19111-19114
    • Kolář, M.1    Carloni, P.2
  • 20
    • 67049170973 scopus 로고    scopus 로고
    • Chalcogen Bond: A Sister Noncovalent Bond to Halogen Bond
    • Wang, W.; Ji, B.; Zhang, Y. Chalcogen Bond: A Sister Noncovalent Bond to Halogen Bond J. Phys. Chem. A 2009, 113, 8132-8135
    • (2009) J. Phys. Chem. A , vol.113 , pp. 8132-8135
    • Wang, W.1    Ji, B.2    Zhang, Y.3
  • 21
    • 84855661131 scopus 로고    scopus 로고
    • Halogen Bond Tunability I: The Effects of Aromatic Fluorine Substitution on the Strengths of Halogen-Bonding Interactions Involving Chlorine, Bromine, and Iodine
    • Riley, K. E.; Murray, J. S.; Fanfrlik, J.; Rezac, J.; Sola, R. J.; Concha, M. C.; Ramos, F. M.; Politzer, P. Halogen Bond Tunability I: The Effects of Aromatic Fluorine Substitution on the Strengths of Halogen-Bonding Interactions Involving Chlorine, Bromine, and Iodine J. Mol. Model. 2011, 17, 3309-3318
    • (2011) J. Mol. Model. , vol.17 , pp. 3309-3318
    • Riley, K.E.1    Murray, J.S.2    Fanfrlik, J.3    Rezac, J.4    Sola, R.J.5    Concha, M.C.6    Ramos, F.M.7    Politzer, P.8
  • 22
    • 84899892999 scopus 로고    scopus 로고
    • The Strength and Directionality of a Halogen Bond are Co-determined by the Magnitude and Size of the σ-hole
    • Kolář, M.; Hostaš, J.; Hobza, P. The Strength and Directionality of a Halogen Bond are Co-determined by the Magnitude and Size of the σ-hole Phys. Chem. Chem. Phys. 2014, 16, 9987-9996
    • (2014) Phys. Chem. Chem. Phys. , vol.16 , pp. 9987-9996
    • Kolář, M.1    Hostaš, J.2    Hobza, P.3
  • 27
    • 0035353537 scopus 로고    scopus 로고
    • Three-Dimensional Aromaticity in Polyhedral Boranes and Related Molecules
    • King, R. B. Three-Dimensional Aromaticity in Polyhedral Boranes and Related Molecules Chem. Rev. 2001, 101, 1119-1152
    • (2001) Chem. Rev. , vol.101 , pp. 1119-1152
    • King, R.B.1
  • 29
    • 0035542467 scopus 로고    scopus 로고
    • Charge Distribution within 1,2-dicarba-closo-dodecaborane: Dipole Moments of its Phenyl Derivatives
    • Hnyk, D.; Všetečka, V.; Drož, L.; Exner, O. Charge Distribution within 1,2-dicarba-closo-dodecaborane: Dipole Moments of its Phenyl Derivatives Collect. Czech. Chem. Commun. 2001, 66, 1375-1379
    • (2001) Collect. Czech. Chem. Commun. , vol.66 , pp. 1375-1379
    • Hnyk, D.1    Všetečka, V.2    Drož, L.3    Exner, O.4
  • 30
  • 34
    • 33646728601 scopus 로고    scopus 로고
    • Interaction of Carboranes with Biomolecules: Formation of Dihydrogen Bonds
    • Fanfrlík, J.; Lepšík, M.; Horinek, D.; Havlas, Z.; Hobza, P. Interaction of Carboranes with Biomolecules: Formation of Dihydrogen Bonds ChemPhysChem 2006, 7, 1100-1105
    • (2006) ChemPhysChem , vol.7 , pp. 1100-1105
    • Fanfrlík, J.1    Lepšík, M.2    Horinek, D.3    Havlas, Z.4    Hobza, P.5
  • 35
    • 27744578997 scopus 로고    scopus 로고
    • Spherical Aromaticity: Recent Work on Fullerenes, Polyhedral Boranes, and Related Structures
    • Chen, Z. F.; King, R. B. Spherical Aromaticity: Recent Work on Fullerenes, Polyhedral Boranes, and Related Structures Chem. Rev. 2005, 105, 3613-3642
    • (2005) Chem. Rev. , vol.105 , pp. 3613-3642
    • Chen, Z.F.1    King, R.B.2
  • 36
    • 84890905583 scopus 로고    scopus 로고
    • QM/MM Calculations Reveal the Different Nature of the Interaction of two Carborane-Based Sulfamide Inhibitors of Human Carbonic Anhydrase II
    • Pecina, A.; Lepšík, M.; Řezáč, J.; Brynda, J.; Mader, P.; Řezáčová, P.; Hobza, P.; Fanfrlík, J. QM/MM Calculations Reveal the Different Nature of the Interaction of two Carborane-Based Sulfamide Inhibitors of Human Carbonic Anhydrase II J. Phys. Chem. B 2013, 117, 16096-16104
    • (2013) J. Phys. Chem. B , vol.117 , pp. 16096-16104
    • Pecina, A.1    Lepšík, M.2    Řezáč, J.3    Brynda, J.4    Mader, P.5    Řezáčová, P.6    Hobza, P.7    Fanfrlík, J.8
  • 37
    • 77951680464 scopus 로고    scopus 로고
    • A Consistent and Accurate ab initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu
    • Grimme, S.; Antony, J.; Ehrlich, S.; Krieg, H. A Consistent and Accurate ab initio Parametrization of Density Functional Dispersion Correction (DFT-D) for the 94 Elements H-Pu J. Chem. Phys. 2010, 132, 154104-154119
    • (2010) J. Chem. Phys. , vol.132 , pp. 154104-154119
    • Grimme, S.1    Antony, J.2    Ehrlich, S.3    Krieg, H.4
  • 38
    • 0242593713 scopus 로고    scopus 로고
    • Climbing the Density Functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids
    • Tao, J. M.; Perdew, J. P.; Staroverov, V. N.; Scuseria, G. E. Climbing the Density Functional ladder: Nonempirical meta-generalized gradient approximation designed for molecules and solids Phys. Rev. Lett. 2003, 91, 146401-146404
    • (2003) Phys. Rev. Lett. , vol.91 , pp. 146401-146404
    • Tao, J.M.1    Perdew, J.P.2    Staroverov, V.N.3    Scuseria, G.E.4
  • 39
    • 0039209924 scopus 로고
    • Fully Optimized Contracted Gaussian-Basis Sets of Triple Zeta Valence Quality for Atoms Li to Kr
    • Schafer, A.; Huber, C.; Ahlrichs, R. Fully Optimized Contracted Gaussian-Basis Sets of Triple Zeta Valence Quality for Atoms Li to Kr J. Chem. Phys. 1994, 100, 5829-5835
    • (1994) J. Chem. Phys. , vol.100 , pp. 5829-5835
    • Schafer, A.1    Huber, C.2    Ahlrichs, R.3
  • 40
    • 0037190974 scopus 로고    scopus 로고
    • On the convergence of the (ΔECCSD(T)→ΔEMP2) term for complexes with multiple H-bonds
    • Jurečka, P.; Hobza, P. On the convergence of the (ΔECCSD(T)→ΔEMP2) term for complexes with multiple H-bonds Chem. Phys. Lett. 2002, 365, 89-94
    • (2002) Chem. Phys. Lett. , vol.365 , pp. 89-94
    • Jurečka, P.1    Hobza, P.2
  • 41
    • 34249681399 scopus 로고    scopus 로고
    • Understanding of Assembly Phenomena by Aromatic-Aromatic Interactions: Benzene Dimer and the Substituted Systems
    • Lee, E. C.; Kim, D.; Jurečka, P.; Tarakeshwar, P.; Hobza, P.; Kim, K. S. Understanding of Assembly Phenomena by Aromatic-Aromatic Interactions: Benzene Dimer and the Substituted Systems J. Phys. Chem. A 2007, 111, 3446-3457
    • (2007) J. Phys. Chem. A , vol.111 , pp. 3446-3457
    • Lee, E.C.1    Kim, D.2    Jurečka, P.3    Tarakeshwar, P.4    Hobza, P.5    Kim, K.S.6
  • 42
    • 0001312393 scopus 로고
    • Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes
    • Jeziorski, B.; Moszynski, R.; Szalewicz, K. Perturbation Theory Approach to Intermolecular Potential Energy Surfaces of van der Waals Complexes Chem. Rev. 1994, 94, 1887-1930
    • (1994) Chem. Rev. , vol.94 , pp. 1887-1930
    • Jeziorski, B.1    Moszynski, R.2    Szalewicz, K.3
  • 43
    • 0035134013 scopus 로고    scopus 로고
    • Using Kohn-Sham Orbitals in Symmetry-Adapted Perturbation Theory to Investigate Intermolecular Interactions
    • Williams, H. L.; Chabalowski, C. F. Using Kohn-Sham Orbitals in Symmetry-Adapted Perturbation Theory to Investigate Intermolecular Interactions J. Phys. Chem. A 2001, 105, 646-659
    • (2001) J. Phys. Chem. A , vol.105 , pp. 646-659
    • Williams, H.L.1    Chabalowski, C.F.2
  • 44
    • 0037123613 scopus 로고    scopus 로고
    • First-Order Intermolecular Interaction Energies from Kohn-Sham Orbitals
    • Jansen, G.; Hesselmann, A. First-Order Intermolecular Interaction Energies from Kohn-Sham Orbitals Chem. Phys. Lett. 2002, 357, 464-470
    • (2002) Chem. Phys. Lett. , vol.357 , pp. 464-470
    • Jansen, G.1    Hesselmann, A.2
  • 45
    • 0037052557 scopus 로고    scopus 로고
    • Intermolecular Forces from Asymptotically Corrected Density Functional Description of Monomers
    • Misquitta, J.; Szalewicz, K. Intermolecular Forces from Asymptotically Corrected Density Functional Description of Monomers Chem. Phys. Lett. 2002, 357, 301-306
    • (2002) Chem. Phys. Lett. , vol.357 , pp. 301-306
    • Misquitta, J.1    Szalewicz, K.2
  • 46
    • 22944489600 scopus 로고    scopus 로고
    • Density-Functional Theory-Symmetry-Adapted Intermolecular Perturbation Theory with Density Fitting: A New Efficient Method to Study Intermolecular Interaction Energies
    • Hesselman, A.; Jansen, G.; Schütz, M. Density-Functional Theory-Symmetry-Adapted Intermolecular Perturbation Theory with Density Fitting: A New Efficient Method to Study Intermolecular Interaction Energies J. Chem. Phys. 2005, 122, 14103-14119
    • (2005) J. Chem. Phys. , vol.122 , pp. 14103-14119
    • Hesselman, A.1    Jansen, G.2    Schütz, M.3
  • 47
    • 84890021933 scopus 로고
    • The Calculation of Small Molecular Interactions by the Differences of Separate Total Energies. Some Procedures with Reduces Errors
    • Boys, S. F.; Bernardi, F. The Calculation of Small Molecular Interactions by the Differences of Separate Total Energies. Some Procedures with Reduces Errors Mol. Phys. 1970, 19, 553-566
    • (1970) Mol. Phys. , vol.19 , pp. 553-566
    • Boys, S.F.1    Bernardi, F.2
  • 48
    • 4243539377 scopus 로고
    • Electronic Structure Calculations on Workstation Computers: The Program System Turbomole
    • Ahlrichs, R.; Bar, M.; Haser, M.; Horn, H.; Kolmel, C. Electronic Structure Calculations on Workstation Computers: The Program System Turbomole Chem. Phys. Lett. 1989, 162, 165-169
    • (1989) Chem. Phys. Lett. , vol.162 , pp. 165-169
    • Ahlrichs, R.1    Bar, M.2    Haser, M.3    Horn, H.4    Kolmel, C.5
  • 53
    • 84876711132 scopus 로고    scopus 로고
    • Halogen Bonding versus Chalcogen and Pnicogen Bonding: A Combined Cambridge Structural Database and Theoretical Study
    • Bauzá, A.; Quiñonero, D.; Deyà, P. M.; Frontera, A. Halogen Bonding versus Chalcogen and Pnicogen Bonding: A Combined Cambridge Structural Database and Theoretical Study CrystEngComm 2013, 15, 3137-3144
    • (2013) CrystEngComm , vol.15 , pp. 3137-3144
    • Bauzá, A.1    Quiñonero, D.2    Deyà, P.M.3    Frontera, A.4
  • 55
    • 84869055505 scopus 로고    scopus 로고
    • Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules
    • Řezáč, J.; Riley, K. E.; Hobza, P. Benchmark Calculations of Noncovalent Interactions of Halogenated Molecules J. Chem. Theory Comput. 2012, 8, 4285-4292
    • (2012) J. Chem. Theory Comput. , vol.8 , pp. 4285-4292
    • Řezáč, J.1    Riley, K.E.2    Hobza, P.3


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