Is the cation/π interaction in alkaline-earth-metal dication/benzene complexes a covalent interaction?

Journal of Physical Chemistry A

Volumn 107, Issue 48, 2003, Pages 10414-10418

  Tsuzuki, Seiji ^a   Uchimaru, Tadafumi ^a   Mikami, Masuhiro ^a  

^a NATIONAL INSTITUTE OF ADVANCED INDUSTRIAL SCIENCE AND TECHNOLOGY AIST   (Japan)

Author keywords

[No Author keywords available]

Indexed keywords

INDUCTION ENERGIES; INTERACTION ENERGIES; MOLLER-PLESSET CALCULATION;

ALKALINE EARTH METAL COMPOUNDS; BINDING ENERGY; CHARGE TRANSFER; CHEMICAL BONDS; ELECTRIC FIELD EFFECTS; ELECTROSTATICS; MOLECULAR STRUCTURE; POSITIVE IONS;

BENZENE;

EID: 0347578250     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp035654j     Document Type: Article

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40. +/benzene complex in ref 23. The electrostatic and induction energies of the complex calculated using distributed multipoles are not largely different from those obtained by Cubero et al. as illustrated in ref 24.
41. Vibrational frequency analysis shows that the optimized geometries correspond to the potential minima.
42. 2+/benzene complex (-47.6 kcal/mol) reported by Cheng et al. using atomic charges obtained by electrostatic potential fitting with the ChelpG scheme in ref 27 is substantially larger than the electrostatic energy reported in this work (-37.8 kcal/mol). It is well-known that point-charge models are crude approximations to estimate the electrostatic energy and sometimes have large errors. Reference 29 shows that the electrostatic energy obtained using distributed multipoles is more reliable. This would be the cause of the larger electrostatic energy reported in ref 27. Tan et al. compared the electrostatic energy from ChelpG charges and that from distributed multipoles in ref 25. The electrostatic energy from distributed multipoles (-37.43 kcal/mol) is very close to that obtained in this work. On the other hand, the ChelpG charges overestimated the electrostatic energy (-47.69 kcal/mol) as in the case of ref 27.
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