| Name | MP2 |
|---|---|
| Synonyms | FABP 8; FABP8; M FABP; MP2; Myelin P2 protein; P2; PMP 2; PMP2… |
| Name | phosphine |
|---|---|
| CAS | phosphine |
| PubMed | Abstract | RScore(About this table) | |
|---|---|---|---|
| 19127528 | Fedorov SV, Krivdin LB, Rusakov YY, Ushakov IA, Istomina NV, Belogorlova NA, Malysheva SF, Gusarova NK, Trofimov BA: Conformational analysis and stereochemical dependences of (31) P-(1) H spin-spin coupling constants of bis (2-phenethyl) vinylphosphine and related phosphine chalcogenides. Magn Reson Chem. 2009 Apr;47(4):288-99. Theoretical energy-based conformational analysis of bis (2-phenethyl) vinylphosphine and related phosphine oxide, sulfide and synthesized from available secondary phosphine chalcogenides and vinyl sulfoxides is performed at the MP2/6-311G** level to study stereochemical behavior of their (31) P-(1) H spin-spin coupling constants measured experimentally and calculated at different levels of theory. |
31(0,1,1,1) | Details |
| 15477135 | Kolev TM, Varbanov SG, Stamboliyska BA, Hagele G, Russeva ED: Experimental and computational studies of the structure and vibrational spectra of aminomethyl-dimethyl-phosphine oxide and its 15N labeled isomer. Spectrochim Acta A Mol Biomol Spectrosc. 2004 Nov;60(13):2993-3000. Geometric parameters (bond distances and angles), net electronic charges and vibrational spectroscopic data of both compounds calculated at various levels of theory (B3LYP/6-31G* and Moeller-Plesset perturbational theory (MP2)/6-31G*) are reported. |
3(0,0,0,3) | Details |
| 17511495 | Muckerman JT, Fujita E, Hoff CD, Kubas GJ: Theoretical investigation of the binding of small molecules and the intramolecular agostic interaction at centers with carbonyl and phosphine ligands. J Phys Chem B. 2007 Jun 21;111(24):6815-21. Epub 2007 May 19. The factors controlling both the binding of small molecules to several complexes and agostic bonding in the W (CO) 3 (PCy3) 2 complex have been examined through B3LYP hybrid density functional theory and ab initio MP2 calculations with and without basis set superposition error (BSSE) corrections. |
3(0,0,0,3) | Details |
| 18959384 | Cuypers R, Burghoff B, Marcelis AT, Sudholter EJ, de Haan AB, Zuilhof H: Complexation of phenols and thiophenol by phosphine oxides and phosphates. J Phys Chem A. 2008 Nov 20;112(46):11714-23. Epub 2008 Oct 29. The investigation of complex formation between the extractants and the phenols in the solvent toluene was carried out using liquid-liquid extraction, isothermal titration calorimetry (ITC), and quantum chemical modeling (B3LYP/6-311+G (d,p)//B3LYP/6-311G (d,p) and MP2/6-311++G (2d,2p)//B3LYP/6-311G (d,p)). |
1(0,0,0,1) | Details |
| 12926961 | Xia BH, Zhang HX, Che CM, Leung KH, Phillips DL, Zhu N, Zhou ZY: Metal-metal interactions in heterobimetallic d8-d10 complexes. J Am Chem Soc. 2003 Aug 27;125(34):10362-74. The results of theoretical calculations at the MP2 level reveal an attractive interaction energy curve for the skewed [trans-Pt (PH (3))(2)(CN)(2)-Au (PH (3))(2)(+)] dimer. |
1(0,0,0,1) | Details |
| 17632740 | Karhanek D, Kacer P, Kuzma M, Splichalova J, Cerveny L: The platinum-olefin binding energy in series of (PH3) 2Pt (olefin) complexes--a theoretical study. J Mol Model. 2007 Sep;13(9):1009-16. Epub 2007 Jul 14. Theoretical investigation of Pt (0)-olefin organometallic complexes containing tertiary phosphine ligands was focused on the strength of platinum-olefin electronic interaction. DFT theoretical study of electronic effects in a substantial number of ethylene derivatives was evaluated in terms of the Pt-olefin binding energy using MP2 correlation theory. |
1(0,0,0,1) | Details |
| 19736907 | Minenkov Y, Occhipinti G, Jensen VR: Metal-phosphine bond strengths of the transition metals: a challenge for DFT. J Phys Chem A. 2009 Oct 29;113(43):11833-44. For the ruthenium complexes, second-order Moller-Plesset perturbation theory (MP2) has also been applied. |
1(0,0,0,1) | Details |
| 19905017 | Mollendal H, Konovalov A, Guillemin JC: Synthesis and microwave spectrum of (2-chloroethyl) phosphine (ClCH (2) CH (2) PH (2)). J Phys Chem A. 2009 Nov 19;113(46):12904-10. The experimental study has been augmented by quantum chemical calculations at the MP2/6-311++(3df,3pd) and B3LYP/6-311++(3df,3pd) levels of theory. |
1(0,0,0,1) | Details |
| 15803443 | Berger RJ, Patzschke M, Schneider D, Schmidbaur H, Sundholm D: Isomeric mono- and bis [(phosphane) gold (I)] complexes. . Chemistry. 2005 Jun 6;11(12):3574-82. On the basis of thoroughly tested quantum chemical ab initio calculations (MP2 level of theory) these signals have been assigned to the two isomeric forms Me (3) PAuNCS and Me (3) PAuSCN. |
1(0,0,0,1) | Details |
| 19281182 | Pan QJ, Zhou X, Guo YR, Fu HG, Zhang HX: Theoretical studies on metal-metal interaction, excited states, and spectroscopic properties of binuclear Au-Au, Au-Rh, and Rh-Rh complexes with diphosphine ligands: buildup of complexity from monomers to dimers. Inorg Chem. 2009 Apr 6;48(7):2844-54. To understand their photocatalytic activity and application in luminescent materials, a series of gold and rhodium phosphine complexes (mononuclear [Au (I)(PH (3))(2)](+) (1) and [Rh (I)(CNH)(2)(PH (3))(2)](+) (2); homobinuclear [Au (I)(2)(PH (2) CH (2) PH (2))(2)](2+) (3) and [Rh (I)(2)(CNH)(4)(PH (2) CH (2) PH (2))(2)](2+) (4); heterobinuclear [Au (I) Rh (I)(CNH)(2)(PH (2) CH (2) PH (2))(2)](2+) (5), [Au (I) Rh (I)(CNH)(2)(PH (2) NHPH (2))(2) Cl (2)] (6), and [Au (I) Rh (I)(CNH)(2)(PH (2) NHPH (2))(2)](2+) (7); and oxidized derivatives [Au (II) Rh (II)(CNH)(2)(PH (2) CH (2) PH (2))(2)](4+) (8), [Au (II) Rh (II)(CNH)(2)(PH (2) NHPH (2))(2) Cl (3)](+) (9), and [Au (II) Rh (II)(CNH)(2)(PH (2) NHPH (2))(2)](4+) (10)) were investigated using ab initio methods and density functional theory. With the use of the MP2 method, the M-M' distances in 3-7 were estimated to be in the range of 2.76-3.02 A, implying the existence of weak metal-metal interaction. |
1(0,0,0,1) | Details |
| 15926791 | Zhao YL, Bartberger MD, Goto K, Shimada K, Kawashima T, Houk KN: Theoretical evidence for enhanced NO dimerization in aromatic hosts: implications for the role of the electrophile (NO)(2) in chemistry. J Am Chem Soc. 2005 Jun 8;127(22):7964-5. Using the (RO) MP2-aug-cc-pVDZ method, the computed bond dissociation energy (ON...NO) and geometry of (NO) 2 in the gas phase are consistent with the reported spectroscopic data. Calculations on reactions of phosphine and with NO and (NO) 2 show that the dimer is much more reactive. |
1(0,0,0,1) | Details |
| 19663455 | Noble-Eddy R, Masters SL, Rankin DW, Wann DA, Robertson HE, Khater B, Guillemin JC: Primary phosphines studied by gas-phase electron diffraction and quantum chemical calculations. Inorg Chem. 2009 Sep 7;48(17):8603-12. The molecular structures of allyl-, allenyl-, propargyl-, vinyl-, ethynyl-, phenyl-, benzyl-, and chloromethyl-phosphine have been determined from gas-phase electron diffraction data employing the SARACEN method. The experimental geometric parameters are compared with those obtained using ab initio calculations performed at the MP2 level using both Pople-type basis sets and the correlation-consistent basis sets of Dunning. |
1(0,0,0,1) | Details |
| 18630882 | Li Z, Wang C, Fu Y, Guo QX, Liu L: Substituent effect on the efficiency of desulfurizative rearrangement of allylic disulfides. J Org Chem. 2008 Aug 15;73(16):6127-36. Epub 2008 Jul 16. It is found that the MP2 method wrongly predicts the substituent effect whereas the ONIOM (CCSD (T):B3LYP) method overestimates the free energy barriers by ca. 4 kcal/mol. The rate-limiting step of the ligation is found to be the [2,3]-sigmatropic rearrangement of the alkyl allyl disulfide, followed by an S N2 phosphine-mediated desulfurization. |
1(0,0,0,1) | Details |
| 18269269 | Ohnishi YY, Nakao Y, Sato H, Sakaki S: Frontier orbital consistent quantum capping potential (FOC-QCP) for bulky ligand of transition metal complexes. J Phys Chem A. 2008 Mar 6;112(9):1946-55. Epub 2008 Feb 13. For more bulky phosphine, the SRC is important to present correct energy change, in which the MP2 method presents reliable steric repulsion correction like the CCSD (T) method because the systems calculated in the SRC do not include a transition metal element. |
0(0,0,0,0) | Details |