A theoretical study of the N 8 cubane to N 8 pentalene isomerization reaction
نویسندگان
چکیده
منابع مشابه
The Nature of Halogen Bonds in [N∙∙∙X∙∙∙N]+ Complexes: A Theoretical Study
The effects of substituents on the symmetry and the nature of halogen bonds in [N∙∙∙X∙∙∙N]+-type systems are presented for the YC5H4N∙∙∙X∙∙∙NC5H5 (Y = NO2, CN, H, CH3, OCH3, OH, NH2, X = Cl, Br, I) complexes. Some structural parameters, energy data and electronic properties were explored with...
متن کاملTheoretical Investigation of the Reaction Mechanism for a Type of N-heterocyclic Compound Involving Mono-N-aryl-3-aminodihydropyrrol
The kinetics of reaction between 4-methylaniline (1), dimethyl acetylenedicarboxylate (2) and formaldehyde (4) has been theoretically investigated to gain further insight into the reaction mechanism. The results of theoretical calculations were achieved using the ab initio method at the HF/6-311g (d, p) level of theory in gas phase. The mechanism of this reaction had 5 steps. Theoretical kineti...
متن کاملfrom linguistics to literature: a linguistic approach to the study of linguistic deviations in the turkish divan of shahriar
chapter i provides an overview of structural linguistics and touches upon the saussurean dichotomies with the final goal of exploring their relevance to the stylistic studies of literature. to provide evidence for the singificance of the study, chapter ii deals with the controversial issue of linguistics and literature, and presents opposing views which, at the same time, have been central to t...
15 صفحه اولBis[μ-N-(tert-butyldimethylsilyl)quinolin-8-aminato-1:2κ2 N 1,N 8:N 8](N,N,N′,N′-tetramethylethane-1,2-diamine-1κ2 N,N′)lithiumsodium
In the heterometallic title bulky amido complex, [LiNa(C15H21N2Si)2(C6H16N2)], both alkali metal ions are four-coordinated with distorted tetra-hedral geometries. The Li(+) ion is N,N'-chelated by the N-silylated amido ligand, with Li-N = 2.015 (5) and 2.074 (5) Å. The two amido ligands are arranged cis to each other. The mol-ecule exhibits a twofold rotational symmetry operation along the Li-N...
متن کاملN,N′-Di-8-quinolyladipamide
The complete molecule of the title compound, C(24)H(22)N(4)O(2), is generated by a crystallographic inversion centre located at the mid-point of the central C-C bond. The quinoline ring system and the hexyl chain are both essentially planar, and the dihedral angle between them is 46.30 (2)°. Intra-molecular N-H⋯N and C-H⋯O hydrogen bonds form five- and six-numbered rings, respectively. The crys...
متن کاملذخیره در منابع من
با ذخیره ی این منبع در منابع من، دسترسی به آن را برای استفاده های بعدی آسان تر کنید
ژورنال
عنوان ژورنال: Theoretical Chemistry Accounts: Theory, Computation, and Modeling (Theoretica Chimica Acta)
سال: 1997
ISSN: 1432-881X,1432-2234
DOI: 10.1007/s002140050246