DFT and NMR parameterized conformation of valeranone

Magnetic Resonance in Chemistry

Volumn 42, Issue 10, 2004, Pages 898-902

  Torres Valencia, J Martín ^a   Meléndez Rodríguez, Myriam ^a   Álvarez García, Rocío ^a   Cerda García Rojas, Carlos M ^b   Joseph Nathan, Pedro ^b  

^a UNIVERSIDAD AUTÓNOMA DEL ESTADO DE HIDALGO   (Mexico)

^b DEPARTAMENTO DE FÍSICA   (Mexico)

Author keywords

13C NMR; 1H NMR; Coupling constants; DFT calculations; NMR; Sesquiterpene; Spectral simulation; Valeranone

Indexed keywords

DENSITY FUNCTIONAL THEORY; ITERATIVE METHODS; MOLECULAR ORBITALS; NUCLEAR MAGNETIC RESONANCE SPECTROSCOPY;

13C NMR; 1H NMR; CARBONYL GROUPS; COUPLING CONSTANTS; DENSITY-FUNCTIONAL THEORY CALCULATIONS; DENSITY-FUNCTIONAL-THEORY; PARAMETERIZED; SESQUITERPENES; SPECTRAL SIMULATIONS; VALERANONE;

DIHEDRAL ANGLE;

CARBON; HYDROGEN; SESQUITERPENE DERIVATIVE; SPASMOLYTIC AGENT; UNCLASSIFIED DRUG; VALERANONE;

ACCURACY; ARTICLE; CONFORMATION; DENSITY FUNCTIONAL THEORY; GEOMETRY; MOLECULAR MECHANICS; MONTE CARLO METHOD; PROTON NUCLEAR MAGNETIC RESONANCE; RANDOMIZATION;

EID: 10944260975     PISSN: 07491581     EISSN: None     Source Type: Journal    
DOI: 10.1002/mrc.1440     Document Type: Article

References (27)

1. Stoll A, Seebeck E, Stauffacher D. Helv. Chim. Acta 1957; 40: 1205.
2. Hikino H, Hikino Y, Takeshita Y, Meguro K, Takemoto T. Chem. Pharm. Bull. 1965; 13: 1408, and references cited therein.
3. Hazelhoff B, Malingre TM, Meijer DK. Arch. Int. Pharmacodyn. Ther. 1982; 257: 274.
4. Marshall JA, Bundy GL, Fanta W. J. Org. Chem. 1968; 33: 3919.
5. Wenkert E, Berges DA, Golob NF. J. Am. Chem. Soc. 1978; 100: 1263.
6. Takeshita H, Cui Y-S, Kato N, Mori A. Bull. Chem. Soc. Jpn. 1993; 66: 2694, and references cited therein.
7. Sammes PG, Street LJ, Whitby RJ. J. Chem. Soc., Perkin Trans. 1 1986; 281.
8. Vite GD, Spencer TA. J. Org. Chem. 1988; 53: 2560.
9. Takeshita H, Cui Y-S, Kato N, Mori A. Bull. Chem. Soc. Jpn. 1993; 66: 2694.
10. Flores-Sandoval CA, Cerda-García-Rojas CM, Joseph-Nathan P. Magn. Reson. Chem. 2001; 39: 173.
11. Reyes-Trejo B, Morales-Ríos MS, Alvarez-Cisneros EC, Joseph-Nathan P. Magn. Reson. Chem. 2003; 41: 1021.
12. Chang G, Guida WC, Still WC. J. Am. Chem. Soc. 1989; 111: 4379.
13. Perdew JP. Phys. Rev. B 1986; 33: 8822.
14. Becke AD. Phys. Rev. A 1988; 38: 3098.
15. Cremer D, Pople JA. J. Am. Chem. Soc. 1975; 97: 1354.
16. Tähtinen P, Bagno A, Klika KD, Pihlaja K. J. Am. Chem. Soc. 2003; 125: 4609.
17. Arnó M, Marín ML, Zaragozá RJ. Magn. Reson. Chem. 1998; 36: 579.
18. Hartshorn MP, Kirk DN, Klyne W. Tetrahedron Lett. 1965; 89.
19. Hikino H, Takeshita Y, Hikino Y, Takemoto T. Chem. Pharm. Bull. 1965; 13: 626.
20. Haasnoot CAG, de Leeuw FAAM, Altona C. Tetrahedron 1980; 36: 2783.
21. Cerda-García-Rojas CM, Zepeda LG, Joseph-Nathan P. Tetrahedron Comput. Methodol. 1990; 3: 113.
22. Danneels D, Antenius M. Org. Magn. Reson. 1974; 6: 617.
23. Sternhell S. Q. Rev. Chem. Soc. 1969; 23: 236.
24. Still WC, Kahn M, Mitra A. J. Org. Chem. 1978; 43: 2923.
25. Kong J, White CA, Krylov AI, Sherrill CD, Adamson RD, Furlani TR, Lee MS, Lee AM, Gwaltney SR, Adams TR, Ochsenfeld C, Gilbert ATB, Kedziora GS, Rassolov VA, Maurice DR, Nair N, Shao Y, Besley NA, Maslen PE, Dombroski JP, Daschel H, Zhang W, Korambath PP, Baker J, Byrd EFC, Van Voorhis T, Oumi M, Hirata S, Hsu CP, Ishikawa N, Florian J, Warshel A, Johnson BG, Gill PMW, Head-Gordon M, Pople JA. J. Comput. Chem. 2000; 21: 1532.
26. Zotov AY, Palyulin VA, Zefirov NS. J. Chem. Inf. Comput. Sci. 1997; 37: 766.
27. Cobas C, Cruces J, Sardina J. MestRe-C version 2.3a. http://www.mestrec. com/.