Conformational Analysis and Intramolecular Interactions of l-Proline Methyl Ester and Its N-Acetylated Derivative through Spectroscopic and Theoretical Studies

2014 ◽  
Vol 118 (9) ◽  
pp. 1748-1758 ◽  
Author(s):  
Carolyne B. Braga ◽  
Lucas C. Ducati ◽  
Cláudio F. Tormena ◽  
Roberto Rittner
Keyword(s):  
Methyl Ester ◽  
Conformational Analysis ◽  
Intramolecular Interactions ◽  
Theoretical Studies

scholarly journals Conformational Analysis of CmH2m+1OCH2CH2OH (m = 1-4): The Role of CH.cntdot..cntdot..cntdot.O Intramolecular Interactions

1995 ◽  
Vol 99 (20) ◽  
pp. 8066-8070 ◽  
Author(s):  
Francisco P. S. C. Gil ◽  
A. M. Amorim Da Costa ◽  
J. J. C. Teixeira-Dias
Keyword(s):  
Conformational Analysis ◽  
Intramolecular Interactions

Configurational and Conformational Analysis of Chiral Molecules Using IR and VCD Spectroscopies:  Spiropentylcarboxylic Acid Methyl Ester and Spiropentyl Acetate

2002 ◽  
Vol 67 (23) ◽  
pp. 8090-8096 ◽  
Author(s):  
F. J. Devlin ◽  
P. J. Stephens ◽  
C. Österle ◽  
K. B. Wiberg ◽  
J. R. Cheeseman ◽  
...  
Keyword(s):  
Methyl Ester ◽  
Conformational Analysis ◽  
Acid Methyl Ester ◽  
Chiral Molecules ◽  
Acid Methyl

scholarly journals Conformational analysis and intramolecular interactions in monosubstituted phenylboranes and phenylboronic acids

2013 ◽  
Vol 9 ◽  
pp. 1127-1134 ◽  
Author(s):  
Josué M Silla ◽  
Rodrigo A Cormanich ◽  
Roberto Rittner ◽  
Matheus P Freitas
Keyword(s):  
Hydrogen Bond ◽  
Hydrogen Bonding ◽  
Conformational Analysis ◽  
Conformational Equilibrium ◽  
Intramolecular Hydrogen Bonding ◽  
Intramolecular Interactions ◽  
Coupling Constant ◽  
Intramolecular Hydrogen ◽  
Phenylboronic Acids ◽  
Electron Donation

A 1 TS J F,H(O) coupling pathway, dictated by a hydrogen bond, in some 2-fluorobenzoic acids has been observed, while such an interaction does not occur in 2-fluorophenol. Thus, this work reports the conformational analysis of 2-fluorophenylboronic acid (1), in order to evaluate a possible intramolecular OH∙∙∙F hydrogen bond in comparison to an nF→pB interaction, which mimics the quantum nF→σ*OH hydrogen bond that would be expected in 2-fluorophenol. 2-Fluorophenylborane (3), which does not experience hydrogen bonding, was used to verify whether nF→pB interaction governs the conformational equilibrium in 1 due to a predominant OH∙∙∙F hydrogen bond or to other effects. A series of 2-X-phenylboranes (X = Cl, Br, NH2, PH2, OH and SH) were further computationally analyzed to search for electron donors to boron, capable of influencing the conformational equilibrium. Overall, the intramolecular OH∙∙∙F hydrogen bond in 1 is quite stabilizing and dictates the 1 h J F,H(O) coupling constant. Moreover, electron donation to the empty p orbital of boron (for noncoplanar BH2 moiety relative to the phenyl ring) is also significantly stabilizing for the NH2 and PH2 derivatives, but not enough to make the corresponding conformers appreciably populated, because of steric effects and the loss of πCC→pB resonance. Thus, the results found earlier for 2-fluorophenol about the lack of intramolecular hydrogen bonding are now corroborated.

Molecular orbital constrained electron diffraction studies. 4. Conformational analysis of the methyl ester of glycine

1982 ◽  
Vol 104 (6) ◽  
pp. 1476-1480 ◽  
Author(s):  
V. J. Klimkowski ◽  
J. D. Ewbank ◽  
C. Van Alsenoy ◽  
J. N. Scarsdale ◽  
Lothar Schaefer
Keyword(s):  
Methyl Ester ◽  
Electron Diffraction ◽  
Conformational Analysis ◽  
Molecular Orbital

scholarly journals Structure of the 2-isopropylaminoethanol isolated molecule: Conformational analysis and intramolecular interactions

2008 ◽  
Vol 863 (1-3) ◽  
pp. 73-78 ◽  
Author(s):  
Sandra C.C. Nunes ◽  
M. Ermelinda S. Eusébio ◽  
A.J. Lopes Jesus ◽  
Mário T.S. Rosado ◽  
J.S. Redinha
Keyword(s):  
Conformational Analysis ◽  
Intramolecular Interactions
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