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Volumn 106, Issue 37, 2002, Pages 8667-8679

Molecular mechanics (MM4) studies of carboxylic acids, esters, and lactones

Author keywords

[No Author keywords available]

Indexed keywords

MOLECULAR MECHANICS;

EID: 0037136765     PISSN: 10895639     EISSN: None     Source Type: Journal    
DOI: 10.1021/jp0142029     Document Type: Article
Times cited : (22)

References (74)
  • 16
    • 0011741469 scopus 로고    scopus 로고
    • note
    • This unpublished procedure by the author has been implemented in MM4. Although the procedure optimizes both bonded and nonbonded distances, it puts more weight on bonded than on nonbonded distances to reflect the strength of the interactions. The weights used in the procedure are 1500, 10, and 1 for bonded, 1 and 3 for nonbonded, and 1 and 4 (or higher) for nonbonded distances.
  • 18
    • 0011776110 scopus 로고    scopus 로고
    • note
    • Torsfind, written by the author, is a least-squares fitting program for MM3/MM4 torsional parameter refinement. The program requires an internally generated MM3/MM4 energy profile as well as an experimental energy profile as input. Note that the program works only with MM3 (96 version and later) and MM4.
  • 19
    • 0011742767 scopus 로고    scopus 로고
    • note
    • The specific theory and basis set, Becke3LYP/6-31G**, chosen in the frequency calculations, is due to the fact that the most available scaling factors published by Pulay were done with this level of theory.
  • 20
    • 0011713633 scopus 로고    scopus 로고
    • note
    • Fscale, written by the author, is an ab initio force constant scaling procedure using the algorithm suggested by Pulay. Currently, the Fscale program uses the force constant matrix and Cartesian coordinates generated by the Gaussian program (stored in a Gaussian checkpoint, *.fchk, file in ASCII format) and the internal coordinates (with the scaling factors provided by the user) as inputs. The program scales and diagonalizes the force constant matrix and then calculates the frequencies.
  • 54
    • 0011745643 scopus 로고    scopus 로고
    • note
    • This value is from a personal communication between Dr. R.K. Bohn and Dr. N.L. Allinger.
  • 61
    • 0011713085 scopus 로고    scopus 로고
    • note
    • Our Becke3LYP/6-31G** study shows that C′=O bond force constants for acetaldehyde and acetic acid are very similar as well (13.69 vs 13.58 mdyn/Å without scaling). The stretch-stretch coupling force constants for C′=O/C′-O and C′=O/C′-C are 1.31 and 0.55 mdyn/Å, respectively, for acetic acid.


* 이 정보는 Elsevier사의 SCOPUS DB에서 KISTI가 분석하여 추출한 것입니다.