| Name | MP2 |
|---|---|
| Synonyms | FABP 8; FABP8; M FABP; MP2; Myelin P2 protein; P2; PMP 2; PMP2… |
| Name | chloroform |
|---|---|
| CAS | trichloromethane |
| PubMed | Abstract | RScore(About this table) | |
|---|---|---|---|
| 18491850 | Sychrovsky V, Benda L, Prokop A, Blechta V, Schraml J, Spirko V: Probing the flexibility of internal rotation in silylated phenols with the NMR scalar spin-spin coupling constants. J Phys Chem A. 2008 Jun 12;112(23):5167-74. Epub 2008 May 20. The internal rotation potential calculated with the B3LYP and MP2 calculation methods including the effect of a solvent environment (gas phase, chloroform, and water) was used for the calculation of the dynamical averages of the scalar coupling constants in the framework of the rigid-bender formalism. |
7(0,0,1,2) | Details |
| 17764247 | Hippler M: Quantum chemical study and infrared spectroscopy of -bonded CHCl (3)-NH (3) in the gas phase. J Chem Phys. 2007 Aug 28;127(8):084306. Molecular association of chloroform with is studied by high-level quantum chemical calculations including correlated MP2 and CCSD (T) calculations with basis sets up to6-311++G (d,p) and counterpoise corrected energies, geometries, and frequencies. |
6(0,0,1,1) | Details |
| 18537231 | Sharma A, Reva I, Fausto R: Matrix-isolation study and ab initio calculations of the structure and spectra of hydroxyacetone. J Phys Chem A. 2008 Jul 3;112(26):5935-46. Epub 2008 Jun 7. The interpretation of the experimental results was supported by high-level quantum chemical calculations, undertaken by using both ab initio (MP2) and density functional theory methods. |
2(0,0,0,2) | Details |
| 19193006 | Martin DE, Robertson EG, MacLellan JG, Godfrey PD, Thompson CD, Morrison RJ: A spectroscopic study of analogue 2-phenylpyrrolidine (PPD) using resonant two-photon ionization (R2PI), microwave, and 2D NMR techniques. J Am Chem Soc. 2009 Feb 25;131(7):2638-46. Calculations confirm increased stability for these conformers when placed in simulated chloroform or water environments. Theoretical calculations at the MP2 and B3LYP levels point to 5-6 stable conformers which differ in three degrees of conformational freedom; torsion between the two rings, inversion at the pyrrolidine (PY) amine, and PY ring puckering, characterized using the Cremer-Pople definition for pseudorotation. |
2(0,0,0,2) | Details |
| 18338874 | Keefe CD, Isenor M: Ab initio study of the interaction of CHX3 (X = H, F, Cl, or Br) with and hexafluorobenzene. J Phys Chem A. 2008 Apr 10;112(14):3127-32. Epub 2008 Mar 14. In this paper, the results of a study of the interaction of fluoroform, chloroform, and bromoform with and hexafluorobenzene are presented. The complexes were studied at the MP2/6-31G (d) and MP2/6-311++G (2d,p) levels, and the hexafluorobenzene complexes were only studied at the MP2/6-31G (d) level. |
2(0,0,0,2) | Details |
| 18181594 | Matousek J, Cajan M, Kulhanek P, Koca J: Mechanism of -bond array isomerization in tetrahydroxycalix [4] arene and tetrahydroxythiacalix [4] arene. J Phys Chem A. 2008 Feb 7;112(5):1076-84. Epub 2008 Jan 9. Possible rearrangement mechanisms of -bond arrays formed at the lower rim of tetrahydroxycalix [4] arene and tetrahydroxythiacalix [4] arene were studied by means of density functional theory and the resolution identity approximation modification of Moller-Plesset perturbation theory (RI-MP2). Influence of solvent to height of energy barriers was quantified by use of the conductorlike screening model (COSMO) of implicit solvent (chloroform). |
2(0,0,0,2) | Details |
| 20186863 | Kaminsky J, Raich I, Tomcakova K, Bour P: Conformational behavior of simple furanosides studied by optical rotation. J Comput Chem. 2010 Feb 23. Experimental and theoretical specific optical rotations (OR) of anhydro, epithio, and epiminoderivatives of methyl tetrofuranosides in chloroform solutions have been compared and used as a tool for exploring their conformational behavior. The potential energy surfaces of these saccharides with reduced flexibility were examined with the density functional theory and the MP2 and CCSD (T) wavefunctions methods. |
2(0,0,0,2) | Details |
| 19772338 | Aleman C, Jimenez AI, Cativiela C, Nussinov R, Casanovas J: Conformational preferences of 1-amino-2-phenylcyclohexanecarboxylic acid, a cyclohexane analogue. J Org Chem. 2009 Oct 16;74(20):7834-43. Specifically, the conformational profile of the N-acetyl-N'-methylamide derivative of the c (6) stereoisomers exhibiting either a cis or a trans relative orientation between the amino and phenyl substituents has been analyzed in different environments (gas phase, chloroform, and aqueous solutions). Calculations were performed using B3LYP, MP2, and HF methods combined with the 6-31+G (d,p) and 6-311++G (d,p) basis sets, and a self-consistent reaction-field (SCRF) method was applied to analyze the influence of the solvent. |
1(0,0,0,1) | Details |
| 19320514 | Mukhopadhyay A, Mukherjee M, Pandey P, Samanta AK, Bandyopadhyay B, Chakraborty T: Blue shifting C-H..O bonded complexes between chloroform and small cyclic ketones: ring-size effects on stability and spectral shifts.. J Phys Chem A. 2009 Apr 2;113(13):3078-87. Quantum mechanical calculations at the DFT/B3LYP/6-311++G (d,p) and MP2/6-31+G (d) levels were performed for predictions of the shapes of the complexes, electronic structure parameters of C-H (donor) and C=O (acceptor) groups, intermolecular interaction energies, spectral shifts, and evolution of those properties when the bond distance between the donor-acceptor moieties is scanned. |
1(0,0,0,1) | Details |
| 19839615 | Mammino L, Kabanda MM: A computational study of the effects of different solvents on the characteristics of the intramolecular bond in acylphloroglucinols. J Phys Chem A. 2009 Dec 31;113(52):15064-77. A computational study of a representative number of actual and model structures with different R was carried out in three solvents with different polarities and different types of interactions with solute molecules: water, acetonitrile, and chloroform, utilizing the PCM model. Calculations were mostly performed at the HF/6-31G (d,p) level because of affordability reasons in view of the size and number of the structures considered (the smallest structures were also calculated at MP2/6-31+G (d,p) level). |
1(0,0,0,1) | Details |
| 20020703 | Ben Fredj A, Ruiz-Lopez MF: Theoretical study of chlorophyll a hydrates formation in aqueous organic solvents. J Phys Chem B. 2010 Jan 14;114(1):681-7. In nonpolar or low-polarity solvents such as cyclohexane or chloroform, hydration is always exothermic and exergonic, despite a large entropy term that strongly opposes hydration. This computational scheme was previously shown to provide data close to MP2/6-311++(2d,2p) results. |
1(0,0,0,1) | Details |
| 19240932 | Rutkowski KS, Karpfen A, Melikova SM, Herrebout WA, Koll A, Wolschann P, van der Veken BJ: Cryospectroscopic and ab initio studies of haloform- H-bonded complexes. Phys Chem Chem Phys. 2009 Mar 14;11(10):1551-63. Epub 2009 Jan 19. In the case of chloroform, the substantial red shift is accompanied by a noticeable broadening effect and by a marked growth of the intensity of this band. Ab initio MP2/6-311++G (2d,2p) a priori counterpoise corrected calculations, made for a series of haloforms and TMA, reproduce the main spectroscopic observations. |
1(0,0,0,1) | Details |
| 20334425 | Mukhopadhyay A, Pandey P, Chakraborty T: Blue- and Red-Shifting CH..O Bonded Complexes between Haloforms and Ethers: Correlation of Donor nu (C-H) Spectral Shifts with C-O-C Angular Strain of the Acceptors.. J Phys Chem A. 2010 Mar 24. In 1:1 CH...O bonded complexes between haloforms and ethers, a correlation of the spectral shifts of nu (C-H) bands (Deltanu (C-H)) of the donors (haloforms) with C-O-C angular strain of the acceptors (ethers) is investigated by the electronic structure theory method at the MP2/6-311++G** level. The optimized structures of the two complexes are largely different with respect to the intermolecular orientational parameters at the bonding sites, and similar behavior is also predicted for the two chloroform complexes. |
1(0,0,0,1) | Details |
| 19206225 | Nilsson EJ, Johnson MS, Nielsen CJ: Isotope Effects in the Reactions of Chloroform Isotopologues with Cl, OH, and OD. J Phys Chem A. 2009 Feb 10. The origin of these differences was investigated using electronic structure calculations performed at the MP2/aug-cc-PVXZ (X = D, T, Q) level of theory and are compared with previously calculated values for the other derivatives. |
1(0,0,0,1) | Details |