| Name | MP2 |
|---|---|
| Synonyms | FABP 8; FABP8; M FABP; MP2; Myelin P2 protein; P2; PMP 2; PMP2… |
| Name | cyanamide |
|---|---|
| CAS | cyanamide |
| PubMed | Abstract | RScore(About this table) | |
|---|---|---|---|
| 15377149 | Rayat S, Wu Z, Glaser R: Nitrosative deamination: ab initio study of deglycation of N-protonated 5-cyanoimino-4--4,5-dihydroimidazoles. Chem Res Toxicol. 2004 Sep;17(9):1157-69. There also exists the option of a substitution reaction by water at the R group of 6-9, and this dealkylation forms N-[4---5-yl] carbodiimide (10) and N-[4---5-yl] cyanamide (11). To explore this reaction option, the S (N) 1 and S (N) 2 reactions of 6-9 with water were studied at the MP2/6-31G*//RHF/6-31G* and CCSD/6-31G*//RHF/6-31G* levels, with the inclusion of implicit solvation at the IPCM (MP2/6-31G*)//RHF/6-31G* level, and the electron density distributions of tautomers 1, 10, and 11 were analyzed. |
1(0,0,0,1) | Details |
| 14682679 | Rayat S, Glaser R: 5-cyanoimino-4--4,5-dihydroimidazole and nitrosative deamination. J Org Chem. 2003 Dec 26;68(26):9882-92. The 5-cyanoimino-4--4,5-dihydroimidazole 1 (R = H), its N1-derivatives 2 (R = Me) and 3 (R = MOM) and their cyano-N (4, 6, 8) and imino-N protonated (5, 7, 9) derivatives were studied with RHF, B3LYP, and MP2 theory. Carbodiimide 10, cyanamide 12, N-cyanomethyleneimine 13, and its protonated derivatives 14 and 15 were considered for comparison as well. |
2(0,0,0,2) | Details |
| 12926953 | Jurgens B, Irran E, Senker J, Kroll P, Muller H, Schnick W: Melem (2,5,8-triamino-tri-s-triazine), an important intermediate during condensation of melamine rings to graphitic carbon nitride: synthesis, structure determination by X-ray powder diffractometry, solid-state NMR, and theoretical studies. J Am Chem Soc. 2003 Aug 27;125(34):10288-300. Single-phase melem (2,5,8-triamino-tri-s-triazine) C (6) N (7)(NH (2))(3) was obtained as a crystalline powder by thermal treatment of different less condensed C-N-H compounds (e.g., melamine C (3) N (3)(NH (2))(3), dicyandiamide H (4) C (2) N (4), ammonium dicyanamide NH (4)[N (CN)(2)], or cyanamide H (2) CN (2), respectively) at temperatures up to 450 degrees C in sealed glass ampules. The structural and vibrational properties of molecular melem were theoretically studied on both the B3LYP and the MP2 level. |
1(0,0,0,1) | Details |
| 12444636 | Addicott C, Wong MW, Wentrup C: 2-pyrazinylnitrene and 4-pyrimidylnitrene. J Org Chem. 2002 Nov 29;67(24):8538-46. The latter tautomerizes to 2-(isocyanovinyl) cyanamide 23 on warming to 40 K. The results are supported by high-level ab initio and DFT calculations (CASPT2-CASSCF (6,6), G3 (MP2), and B3LYP/6-31+G) of the energies and IR spectra of the intermediates and products. |
1(0,0,0,1) | Details |
| 15024632 | Badawi HM, Forner W: Normal coordinate analyses of 3,5-dichlorophenylcyanamide. J Mol Model. 2004 Jun;10(3):178-84. Epub 2004 Mar 16. The structure of 3,5-dichlorophenylcyanamide c-C6H3Cl2-NHCN was investigated by DFT-B3LYP and ab initio MP2 calculations with the 6-311+G** basis set. The stability of the planar structure of the molecule was explained on the basis of conjugation effects between the cyanamide-NHCN moiety and the phenyl c-C6H5 ring in agreement with earlier NMR results. |
1(0,0,0,1) | Details |