| Name | MP2 |
|---|---|
| Synonyms | FABP 8; FABP8; M FABP; MP2; Myelin P2 protein; P2; PMP 2; PMP2… |
| Name | naphthalene |
|---|---|
| CAS | naphthalene |
| PubMed | Abstract | RScore(About this table) | |
|---|---|---|---|
| 16775638 | Jung Y, Head-Gordon M: A fast correlated electronic structure method for computing interaction energies of large van der Waals complexes applied to the fullerene- dimer. Phys Chem Chem Phys. 2006 Jun 28;8(24):2831-40. Epub 2006 May 26. The performance of SOS-MP2 for describing stacked pi-complexes is carefully investigated using the ethylene, and naphthalene dimers as model systems. |
83(1,1,1,3) | Details |
| 17186487 | Hermida-Ramon JM, Grana AM: Blue-shifting bond in the - and -naphthalene complexes. J Comput Chem. 2007 Jan 30;28(2):540-6. Ab initio complete optimizations at MP2/6-31++G** level have been performed in the T-shaped geometry of the - and -naphthalene complexes. |
31(0,1,1,1) | Details |
| 18183319 | Vijay D, Sastry GN: Exploring the size dependence of cyclic and acyclic pi-systems on cation-pi binding. Phys Chem Chem Phys. 2008 Jan 28;10(4):582-90. Epub 2007 Nov 21. MP2 (FULL)/6-311++G** calculations are performed on the cation-pi complexes of Li+ and Mg2+ with the pi-face of linear (ethylene, butadiene, hexatriene, and octatetraene) and cyclic naphthalene, anthracene, phenanthrene and naphthacene) unsaturated hydrocarbons. |
31(0,1,1,1) | Details |
| 17627332 | Tajti A, Szalay PG, Gauss J: Perturbative treatment of the electron-correlation contribution to the diagonal Born-Oppenheimer correction. J Chem Phys. 2007 Jul 7;127(1):014102. The applicability of the MP1 and MP2 schemes for treating DBOC is demonstrated in calculations for the atomization energies of naphthalene, anthracene, and tetracene. |
8(0,0,1,3) | Details |
| 19399823 | Rubes M, Bludsky O: DFT/CCSD (T) investigation of the interaction of molecular with carbon nanostructures. Chemphyschem. 2009 Aug 3;10(11):1868-73. The DFT/CC results are compared with the benchmark calculations at the CCSD (T) level of theory for and naphthalene, and at the MP2 level for the more extended systems. |
6(0,0,1,1) | Details |
| 16834120 | Chien SH, Cheng MF, Lau KC, Li WK: Theoretical study of the Diels-Alder reactions between singlet (1Delta g) and acenes. J Phys Chem A. 2005 Aug 25;109(33):7509-18. The G3 (MP2) method has been employed to study the 1,4-addition reactions between singlet and five acenes, including naphthalene, anthrecene, tetracene, and pentacene. |
6(0,0,1,1) | Details |
| 19916604 | Zhao D, Langer J, Oomens J, Dopfer O: Infrared spectra of protonated polycyclic aromatic hydrocarbon molecules: azulene. J Chem Phys. 2009 Nov 14;131(18):184307. The IRMPD spectrum of protonated azulene is compared to that of isomeric protonated naphthalene and to an astronomical spectrum of the unidentified IR emission bands. |
0(0,0,0,0) | Details |
| 16848464 | Moran D, Simmonett AC, Leach FE 3rd, Allen WD, Schleyer PV, Schaefer HF 3rd: Popular theoretical methods predict and arenes to be nonplanar. J Am Chem Soc. 2006 Jul 26;128(29):9342-3. Planar (D6h) has one (1181i cm-1, b2g) and three (1844i cm-1, b2g; 462i cm-1, e2u) imaginary vibrational frequencies at the MP2/6-311++G (d,p) and MP2/6-311++G levels of theory, respectively! The spurious frequencies correspond to D3d chair (b2g) and C2v boat (e2u) out-of-plane distortions. The observed failure of electron correlation methods with unbalanced basis sets to predict planar minima is not unique to but is also found for other pi-delocalized molecules, including naphthalene, anthracene, the cyclopentadienyl and indenyl anions, and the tropylium cation. |
2(0,0,0,2) | Details |
| 16995673 | Krygowski TM, Zachara JE, Osmialowski B, Gawinecki R: Topology-driven physicochemical properties of pi-electron systems. 1. J Org Chem. 2006 Sep 29;71(20):7678-82. This conclusion is based on analysis of geometry changes in the analogues of naphthalene, phenanthrene, anthracene, and triphenylene, where rings are systematically replaced with a quasi-ring formed as a beta-ketoenol or beta-ketoenolate complex with a lithium cation, i.e., where CH-CH-CH fragments are replaced with O...Li...O or O...H...O fragments. These systems were optimized at the MP2/6-31G (2d,p) level of theory. |
1(0,0,0,1) | Details |
| 16438508 | Zeidan TA, Kovalenko SV, Manoharan M, Alabugin IV: Ortho effect in the Bergman cyclization: comparison of experimental approaches and dissection of cycloaromatization kinetics. J Org Chem. 2006 Feb 3;71(3):962-75. On the other hand, kinetic measurements based on monitoring the concentrations of enediyne reactants and naphthalene products provide reliable general trends that include the parent benzannelated enediyne. A comparison of theory and experiment suggests that computations at the Moeller-Plesset second-order perturbation theory (MP2)/6-31G level provide an excellent alternative to DFT when an accurate description of the contribution of noncovalent interactions to the activation energy is needed. |
1(0,0,0,1) | Details |
| 20001050 | Hajgato B, Szieberth D, Geerlings P, De Proft F, Deleuze MS: A benchmark theoretical study of the electronic ground state and of the singlet-triplet split of and linear acenes. J Chem Phys. 2009 Dec 14;131(22):224321. A benchmark theoretical study of the electronic ground state and of the vertical and adiabatic singlet-triplet (ST) excitation energies of (n=1) and n-acenes (C (4n+2) H (2n+4)) ranging from naphthalene (n=2) to heptacene (n=7) is presented, on the ground of single- and multireference calculations based on restricted or unrestricted zero-order wave functions. Singlet-triplet (S (0)-T (1)) energy gaps can therefore be very accurately determined by applying the principles of a focal point analysis onto the results of a series of single-point and symmetry-restricted calculations employing correlation consistent cc-pVXZ basis sets (X=D, T, Q, 5) and single-reference methods [HF, MP2, MP3, MP4SDQ, CCSD, CCSD (T)] of improving quality. |
1(0,0,0,1) | Details |
| 18570360 | Cabaleiro-Lago EM, Rodriguez-Otero J, Pena-Gallego A: Computational study on the characteristics of the interaction in naphthalene..(H2X) n=1,2 (X = O,S) clusters.. J Phys Chem A. 2008 Jul 17;112(28):6344-50. Epub 2008 Jun 21. The characteristics of the interaction between the pi cloud of naphthalene and up to two or H2S molecules were studied. Calculations at the MP2 level employing large basis sets should be avoided because they produce highly overestimated interaction energies, especially for complexes. |
1(0,0,0,1) | Details |
| 19044824 | Hajgato B, Deleuze MS, Tozer DJ, De Proft F: A benchmark theoretical study of the electron affinities of and linear acenes. J Chem Phys. 2008 Aug 28;129(8):084308. A benchmark theoretical determination of the electron affinities of and linear oligoacenes ranging from naphthalene to hexacene is presented, using the principles of a focal point analysis. These energy differences have been obtained from a series of single-point calculations at the Hartree-Fock, second-, third-, and partial fourth-order Moller-Plesset (MP2, MP3, and MP4SDQ) levels and from coupled cluster calculations including single and double excitations (CCSD) as well as perturbative estimates of connected triple excitations [CCSD (T)], using basis sets of improving quality, containing up to 1386, 1350, 1824, 1992, 1630, and 1910 basis functions in the computations, respectively. |
1(0,0,0,1) | Details |
| 16354046 | Ruan C, Yang Z, Hallowita N, Rodgers MT: Cation-pi interactions with a model for the side chain of structures and absolute binding energies of alkali metal cation- complexes. J Phys Chem A. 2005 Dec 22;109(50):11539-50. Theoretical BDEs are determined from single point energy calculations at the MP2 (full)/6-311+G (2d,2p) level using the B3LYP/6-31G* geometries. The trends in the BDEs of these alkali metal cation- complexes are compared with the analogous and naphthalene complexes to examine the influence of the extended pi network and heteroatom on the strength of the cation-pi interaction. |
1(0,0,0,1) | Details |
| 17388343 | Novak I, Harrison LJ, Li W, Kovac B: Molecular and electronic structure of 1,8-peribridged naphthalenes. J Phys Chem A. 2007 Apr 5;111(13):2619-24. Epub 2007 Mar 10. The ab initio calculations using G3 (MP2)//B3LYP method were performed for peribridged naphthalenes in order to determine how the strain of the four-membered ring is influenced by the type of bridge linking 1,8 positions. We have tried to identify and distinguish the strain effect on the electronic structure of the naphthalene moiety. |
1(0,0,0,1) | Details |