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Volumn 8, Issue 12, 2006, Pages 1385-1393

Theoretical modeling of the valence UV spectra of 1,2,3-triazine and uracil in solution

Author keywords

[No Author keywords available]

Indexed keywords

METHANOL; TRIAZINE DERIVATIVE; URACIL;

EID: 33746304162     PISSN: 14639076     EISSN: None     Source Type: Journal    
DOI: 10.1039/b515648c     Document Type: Article
Times cited : (41)

References (88)
  • 54
    • 0004133516 scopus 로고    scopus 로고
    • Gaussian, Inc., Pittsburgh PA
    • GAUSSIAN 98 (Revision A.7), Gaussian, Inc., Pittsburgh PA, 1998.
    • (1998) GAUSSIAN 98 (Revision A.7)
  • 58
  • 64
    • 33845742936 scopus 로고    scopus 로고
    • note
    • It may be interesting, in this respect, to remark that the use of unpolarizable empirical force-fields (as the one adopted in the present and in previous PMM applications) is not an intrinsic limitation of PMM. Obviously, in this case only the orientational part in the ground state (equilibrium) condition is considered without taking into account the so called 'nonequilibrium' response for which a more advanced (and much more expensive) force field would be necessary.
  • 69
    • 33845787434 scopus 로고    scopus 로고
    • note
    • 70,71.
  • 71
    • 33845783244 scopus 로고    scopus 로고
    • note
    • Selected distances (A) and angles (degree): N-N = 1.319, N-C = 1.341,N-N-N = 121.5.
  • 77
    • 33845723094 scopus 로고    scopus 로고
    • note
    • The dimension of the matrix was selected on the basis of the sensitivity analysis on the final result.
  • 87
    • 33845749554 scopus 로고    scopus 로고
    • ed. P. Vigny, J. P. Ballini, B. Pullman and N. Goldblum, Reidel, Dordrecht
    • Excited States in Organic Chemistry and Biochemistry, ed. P. Vigny, J. P. Ballini, B. Pullman and N. Goldblum, Reidel, Dordrecht, 1997.
    • (1997) Excited States in Organic Chemistry and Biochemistry
  • 88
    • 33845746207 scopus 로고    scopus 로고
    • note
    • In this CCSCRF approach, the Ur molecule is assumed to be surrounded by a linear and homogeneous dielectric medium described in terms of two polarization vector fields, i.e. the optical one (always in equilibrium with the actual electronic structure) and the inertial one (which is slow in accompanying the changes in the electronic structure and introduces the contribution of the inertial modes of the solvent molecule to the electrostatic free energy of the total system).


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.