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Volumn 108, Issue 49, 2004, Pages 10834-10843

Energetics of intramolecular hydrogen bonding in di-substituted benzenes by the ortho-para method

Author keywords

[No Author keywords available]

Indexed keywords

BIOCHEMISTRY; DATA REDUCTION; ENTHALPY; EXTRAPOLATION; GROUND STATE; HYDROGEN BONDS; OPTIMIZATION; PARAMETER ESTIMATION; VAN DER WAALS FORCES;

EID: 10844251015     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0473422     Document Type: Article
Times cited : (97)

References (84)
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    • (1976) The Hydrogen Bond , pp. 25-163
    • Schuster, P.1
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    • Hadži, D., Ed.; Wiley Research Series in Theoretical Chemistry: New York
    • (a) Buckingham, A. D. In Theoretical Treatments of Hydrogen Bonding; Hadži, D., Ed.; Wiley Research Series in Theoretical Chemistry: New York, 1997; pp 1-12.
    • (1997) Theoretical Treatments of Hydrogen Bonding , pp. 1-12
    • Buckingham, A.D.1
  • 14
    • 0035906457 scopus 로고    scopus 로고
    • Abraham, M. H.; Platts, J. A. J. Org. Chem. 2001, 66, 3484. The so-called ECW method, developed by Drago and co-workers, also allows to estimate intermolecular H-bonds for many compounds. See: Drago, R. S.; Dadmun, A. P.; Vogel, G. C. Inorg. Chem. 1993, 32, 2473. Vogel, G. C.; Drago, R. S. J. Chem. Educ. 1996, 73, 701. Drago, R. S. Applications of Electrostatic-Covalent Models in Chemistry; Surfside: Gainesville, FL, 1994.
    • (2001) J. Org. Chem. , vol.66 , pp. 3484
    • Abraham, M.H.1    Platts, J.A.2
  • 15
    • 0000242170 scopus 로고
    • Abraham, M. H.; Platts, J. A. J. Org. Chem. 2001, 66, 3484. The so-called ECW method, developed by Drago and co-workers, also allows to estimate intermolecular H-bonds for many compounds. See: Drago, R. S.; Dadmun, A. P.; Vogel, G. C. Inorg. Chem. 1993, 32, 2473. Vogel, G. C.; Drago, R. S. J. Chem. Educ. 1996, 73, 701. Drago, R. S. Applications of Electrostatic-Covalent Models in Chemistry; Surfside: Gainesville, FL, 1994.
    • (1993) Inorg. Chem. , vol.32 , pp. 2473
    • Drago, R.S.1    Dadmun, A.P.2    Vogel, G.C.3
  • 16
    • 0000281837 scopus 로고    scopus 로고
    • Abraham, M. H.; Platts, J. A. J. Org. Chem. 2001, 66, 3484. The so-called ECW method, developed by Drago and co-workers, also allows to estimate intermolecular H-bonds for many compounds. See: Drago, R. S.; Dadmun, A. P.; Vogel, G. C. Inorg. Chem. 1993, 32, 2473. Vogel, G. C.; Drago, R. S. J. Chem. Educ. 1996, 73, 701. Drago, R. S. Applications of Electrostatic-Covalent Models in Chemistry; Surfside: Gainesville, FL, 1994.
    • (1996) J. Chem. Educ. , vol.73 , pp. 701
    • Vogel, G.C.1    Drago, R.S.2
  • 17
    • 0003837362 scopus 로고
    • Surfside: Gainesville, FL
    • Abraham, M. H.; Platts, J. A. J. Org. Chem. 2001, 66, 3484. The so-called ECW method, developed by Drago and co-workers, also allows to estimate intermolecular H-bonds for many compounds. See: Drago, R. S.; Dadmun, A. P.; Vogel, G. C. Inorg. Chem. 1993, 32, 2473. Vogel, G. C.; Drago, R. S. J. Chem. Educ. 1996, 73, 701. Drago, R. S. Applications of Electrostatic-Covalent Models in Chemistry; Surfside: Gainesville, FL, 1994.
    • (1994) Applications of Electrostatic-covalent Models in Chemistry
    • Drago, R.S.1
  • 31
    • 10844257785 scopus 로고    scopus 로고
    • The difference between the optimized and single point energies of the trans-conformer is often small (see e.g. ref 24)
    • The difference between the optimized and single point energies of the trans-conformer is often small (see e.g. ref 24).
  • 38
    • 0003569570 scopus 로고
    • International Series of Monographs on Chemistry 16; Oxford University Press: Oxford, U.K
    • Parr, R.; Yang, W. Density-Functional Theory of Atoms and Molecules; International Series of Monographs on Chemistry 16; Oxford University Press: Oxford, U.K., 1989.
    • (1989) Density-functional Theory of Atoms and Molecules
    • Parr, R.1    Yang, W.2
  • 40
    • 10844284137 scopus 로고    scopus 로고
    • The scaling factor for ZPVE's based on MPW1PW91/aug-cc-pVDZ calculations should be marginally close to one, leading to insignificant corrections for hydrogen bond strengths and bond dissociation enthalpies
    • The scaling factor for ZPVE's based on MPW1PW91/aug-cc-pVDZ calculations should be marginally close to one, leading to insignificant corrections for hydrogen bond strengths and bond dissociation enthalpies.
  • 53
    • 84986468608 scopus 로고
    • Singh, U. C.; Kollman, P. A. J. Comput. Chem. 1984, 5, 129. Besler, B. H.; Merz, K. M., Jr.; Kollman, P. A. J. Comput. Chem. 1990, 11, 431.
    • (1984) J. Comput. Chem. , vol.5 , pp. 129
    • Singh, U.C.1    Kollman, P.A.2
  • 59
    • 10844297010 scopus 로고    scopus 로고
    • private communication
    • Verevkin, S. P. private communication.
    • Verevkin, S. P.
  • 62
    • 10844227730 scopus 로고    scopus 로고
    • personal communication
    • Chickos, J. S. personal communication.
    • Chickos, J. S.
  • 72
    • 0010407002 scopus 로고
    • Patai, S., Ed.; Wiley, New York, Chapter 2. The Cox scheme
    • See, for example: Pilcher, G. In The Chemistry of Acid Derivatives; Patai, S., Ed.; Wiley, New York, 1992; Vol. 2, Chapter 2. The Cox scheme (Cox, J. D. A Method of Estimating Enthalpies of Formation of Benzene Derivatives in the Gas State; NPL Report CHEM 83, 1978) was used for the estimates.
    • (1992) The Chemistry of Acid Derivatives , vol.2
    • Pilcher, G.1
  • 75
    • 10844250526 scopus 로고    scopus 로고
    • See ref 45 and references therein
    • See ref 45 and references therein.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.