메뉴 건너뛰기




Volumn 14, Issue 33, 2008, Pages 10227-10231

Chemical bonding in the inclusion complex of He in adamantane, He@adam: Antithesis and complement

Author keywords

Bond theory; Chemical bonds; Inclusion compounds; Quantum chemical calculations

Indexed keywords

ATOMIC PHYSICS; ATOMS; CHEMICAL BONDS; CHEMICAL COMPOUNDS; HELIUM; PHYSICAL CHEMISTRY; QUANTUM CHEMISTRY;

EID: 56349126878     PISSN: 09476539     EISSN: 15213765     Source Type: Journal    
DOI: 10.1002/chem.200801351     Document Type: Article
Times cited : (37)

References (24)
  • 1
    • 56349094298 scopus 로고    scopus 로고
    • chem.200800715, preceding paper in this issue, DOI: 10.1002
    • T. Strenalyuk, A. Haaland. Chem. Eur. J. 2008, 14, DOI: 10.1002/ chem.200800715, preceding paper in this issue.
    • (2008) Chem. Eur. J , vol.14
    • Strenalyuk, T.1    Haaland, A.2
  • 3
    • 4744349320 scopus 로고    scopus 로고
    • The topic was for the first time discussed in an earlier paper by
    • The topic was for the first time discussed in an earlier paper by A. Haaland. D. J. Shorokhov, N. V. Tverdova, Chem. Eur. J. 2004, 10, 4416.
    • (2004) Chem. Eur. J , vol.10 , pp. 4416
    • Haaland, A.1    Shorokhov, D.J.2    Tverdova, N.V.3
  • 4
    • 33645325939 scopus 로고    scopus 로고
    • The arguments in this paper were supported by J. Poater, M. Solà, F. M. Bickelhaupt, Chem. Eur. J. 2006, 12, 2902
    • The arguments in this paper were supported by J. Poater, M. Solà, F. M. Bickelhaupt, Chem. Eur. J. 2006, 12, 2902.
  • 5
    • 35348949003 scopus 로고    scopus 로고
    • Opposing views have been published in reference [2] and by A. Krapp, G. Frenking, Chem. Eur. J. 2007, 13, 8256.
    • Opposing views have been published in reference [2] and by A. Krapp, G. Frenking, Chem. Eur. J. 2007, 13, 8256.
  • 7
    • 56349084951 scopus 로고    scopus 로고
    • The MP2/6, 311G(2d.2p) calculations were performed using Gaussian 03, Revision C.02. M. J. Frisch, G. W. Trucks, H. B. Schlegel. G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr, T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Pelersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Danneriberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Marti
    • The MP2/6 + + 311G(2d.2p) calculations were performed using Gaussian 03, Revision C.02. M. J. Frisch, G. W. Trucks, H. B. Schlegel. G. E. Scuseria, M. A. Robb, J. R. Cheeseman, J. A. Montgomery, Jr., T. Vreven, K. N. Kudin, J. C. Burant, J. M. Millam, S. S. Iyengar, J. Tomasi, V. Barone, B. Mennucci, M. Cossi, G. Scalmani, N. Rega, G. A. Pelersson, H. Nakatsuji, M. Hada, M. Ehara, K. Toyota, R. Fukuda, J. Hasegawa, M. Ishida, T. Nakajima, Y. Honda, O. Kitao, H. Nakai, M. Klene, X. Li, J. E. Knox, H. P. Hratchian, J. B. Cross, V. Bakken, C. Adamo, J. Jaramillo, R. Gomperts, R. E. Stratmann, O. Yazyev, A. J. Austin, R. Cammi, C. Pomelli, J. W. Ochterski, P. Y. Ayala, K. Morokuma, G. A. Voth, P. Salvador, J. J. Danneriberg, V. G. Zakrzewski, S. Dapprich, A. D. Daniels, M. C. Strain, O. Farkas, D. K. Malick, A. D. Rabuck, K. Raghavachari, J. B. Foresman, J. V. Ortiz, Q. Cui, A. G. Baboul, S. Clifford, J. Cioslowski, B. B. Stefanov, G. Liu, A. Liashenko, P. Piskorz, I. Komaromi, R. L. Martin, D. J. Fox, T. Keith, M. A. Al-Laham, C. Y. Peng, A. Nanayakkara, M. Challacombe, P. M. W. Gill, B. Johnson, W. Chen, M. W. Wong, C. Gonzalez, J. A. Pople, Gaussian, Inc., Wallingford CT, 2004. AIM analyses of the electron densities were performed using AIMAll (Version 08.05.04), Todd A. Keith, 2008 (aim.tkgristmill.com). The contour line diagrams were generated using AIMPAC: R. F. W. Bader: http://www.chemistry.mcmaster.ca/ aimpac/imagemap/imagemap.htm.
  • 13
    • 56349155480 scopus 로고    scopus 로고
    • A mathematical explanation for this finding is given in: a W. Kutzelnigg in: The Concept of the Chemical Bond, 1 (Ed.: Z. B. Maksic), Springer, Berlin/Heidelberg, 1990, p. 1;
    • A mathematical explanation for this finding is given in: a) W. Kutzelnigg in: The Concept of the Chemical Bond, Vol. 1 (Ed.: Z. B. Maksic), Springer, Berlin/Heidelberg, 1990, p. 1;
  • 16
    • 56349095041 scopus 로고    scopus 로고
    • For a more detailed discussion see reference [7b
    • For a more detailed discussion see reference [7b].
  • 17
    • 56349166922 scopus 로고    scopus 로고
    • The same statement holds true for steric repulsion between bulky substituents which are often wrongly explained in terms of Coulombic repulsion between the electrons
    • The same statement holds true for steric repulsion between bulky substituents which are often wrongly explained in terms of Coulombic repulsion between the electrons.
  • 19
    • 85150404301 scopus 로고    scopus 로고
    • Recent research which is presently a hot topic in physical chemistry has shown that for a truly comprehensive understanding of chiral molecules the electroweak interactions must be considered which comprise the weak force as well as the electrostatic force: M. Quack, J. Stohner, M. Willeke, Ann. Rev. Phys. Chem. 2008, 59, 741
    • Recent research which is presently a hot topic in physical chemistry has shown that for a truly comprehensive understanding of chiral molecules the electroweak interactions must be considered which comprise the weak force as well as the electrostatic force: M. Quack, J. Stohner, M. Willeke, Ann. Rev. Phys. Chem. 2008, 59, 741.
  • 20
    • 56349128099 scopus 로고    scopus 로고
    • It is important to realize that many fundamental concepts such as the Lewis electron-pair model for covalent bonding have been introduced before modern quantum theory was developed and applied to chemistry. For a discussion of the history and the application of the Lewis electron-pair model see the special issue devoted to the topic 90 Years of Chemical Bonding: J. Comput. Chem. 2007, 28, issue 1
    • It is important to realize that many fundamental concepts such as the Lewis electron-pair model for covalent bonding have been introduced before modern quantum theory was developed and applied to chemistry. For a discussion of the history and the application of the Lewis electron-pair model see the special issue devoted to the topic 90 Years of Chemical Bonding: J. Comput. Chem. 2007, 28, issue 1.
  • 21
    • 0035961576 scopus 로고    scopus 로고
    • We give two striking examples which underline the relevance of the topography of the charge distribution for the strength of the interatomic interactions; a The calculation of the atomic partial charges in (CO) 4Fe-BCp give a negative value of -0.56 e for Fe and a positive value of 0.32 e at B. Intuitively this could be interpreted as indication for strong ionic (electrostatic)Fe-B binding interactions. A more detailed bonding analysis suggests that there is indeed strong electrostatic attraction between Fe and B which arises, however, from the local negative charge concentration of the electron-lone pair at boron of the BCp donor ligand and the Fe nucleus. The (CO)4Fe metal fragment has an area of local charged depletion at Fe in the direction toward the BCp ligand: J. Uddin, G. Frenking, J. Am. Chem. Soc. 2001, 123, 1683;
    • 4Fe metal fragment has an area of local charged depletion at Fe in the direction toward the BCp ligand: J. Uddin, G. Frenking, J. Am. Chem. Soc. 2001, 123, 1683;
  • 22
    • 56349114749 scopus 로고    scopus 로고
    • The bond dissociation energy and the intrinsic interaction energy between the frozen fragments of (CO)5M-PX3 shows that the M-P bonds of the halogen substituted systems with X=F, Cl are clearly weaker yet shorter than the M-P bonds when X=H, Me. A bonding analysis shows that the attractive orbital interactions in the former species are stronger than in the latter. The weaker bonding and shorter distances for the PF3 and PCl3 complexes come from the significantly smaller M-P electrostatic attraction which is caused by the much more compact electron lone-pair at phosphorous which overlaps much less with the metal nucleus than the electron lone-pair of the PH3 and PMe3 ligands: K. Wichmann, N. Fröhlich, J. Grobe, W. Golla, D. Le Van, B. Krebs, M. Läge, Organometallics 2002, 21, 2921
    • 3 ligands: K. Wichmann, N. Fröhlich, J. Grobe, W. Golla, D. Le Van, B. Krebs, M. Läge, Organometallics 2002, 21, 2921.
  • 24
    • 33846565844 scopus 로고    scopus 로고
    • For a detailed discussion of the electronc structure and bonding situation in CO see
    • For a detailed discussion of the electronc structure and bonding situation in CO see: G. Frenking, C. Loschen, A. Krapp, S. Fau, S. H. Strauss, J. Comput. Chem. 2007, 25, 117.
    • (2007) J. Comput. Chem , vol.25 , pp. 117
    • Frenking, G.1    Loschen, C.2    Krapp, A.3    Fau, S.4    Strauss, S.H.5


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.