DFT and experimental studies on structure and spectroscopic parameters of 3,6-diiodo-9-ethyl-9H-carbazole
نویسندگان
چکیده
منابع مشابه
3,6-Diiodo-9H-carbazole
In the title compound, C(12)H(7)I(2)N, the tricyclic aromatic ring system is essentially planar, with an r.m.s. deviation of 0.0272 Å. The two I atoms are marginally out of plane, with the C-I bonds angled at 3.9 (2) and 1.1 (2)° with respect to the planes of their respective benzene rings, above and below the plane of the carbazole ring system. No classical hydrogen bonds are observed in the c...
متن کاملCrystal structure of 3-bromo-9-ethyl-9H-carbazole
In the title compound, C14H12BrN, the tricyclic ring system is essentially planar (r.m.s. deviation 0.026 Å). The carbon atoms of the ethyl group deviate from the mean plane by 0.148 (9) (CH2) and 1.59 (1) Å (CH3). In the crystal, H⋯π contacts [2.698-2.898 Å] shorter than the van der Waals contact distance of 3.70 Å are observed. A scalable to gram quantities selective synthesis of mono-bromine...
متن کاملCrystal structure of 1,3,6,8-tetrabromo-9-ethyl-9H-carbazole
In the title compound, C14H9Br4N, the tricyclic ring system is almost planar (r.m.s. deviation for the 13 non-H atoms = 0.017 Å) and the methyl C atom deviates from the mean plane of the ring system by 1.072 (17) Å. In the crystal, Br⋯Br contacts [3.636 (3) and 3.660 (3) Å] slightly shorter than the van der Waals contact distance of 3.70 Å are seen.
متن کامل9-Ethyl-3,6-diformyl-9H-carbazole
The structure of the title compound, C(16)H(13)NO(2), was determined as a part of a project on the synthesis of new compounds which can make two-photon absorptions. In the crystal structure, both aldehyde groups are located within the carbazole plane. One of these groups is disordered and was refined using a split model with site-occupation factors for each position of 0.5.
متن کامل9-Ethyl-9H-carbazole-3-carbaldehyde
The title mol-ecule, C(15)H(13)NO, approximates a planar conformation except for the alkyl chain (ethyl group) bonded to the N atom with a maximum deviation from the least-squares plane through the 15 planar atoms of 0.120 (2) Å for the O atom. The distance of the formyl O atom from the plane of the carbazole ring is 0.227 (2) Å. The N-C bond lengths in the central ring are significantly differ...
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ژورنال
عنوان ژورنال: Structural Chemistry
سال: 2015
ISSN: 1040-0400,1572-9001
DOI: 10.1007/s11224-015-0711-8