Steric hindrance and conformation of molecules communication No. 11. Crystal and molecular structure of 1,5-dibromo-4,8-dichloronaphthalene

Давыдова, М. А.; Struchkov, Yu. T.

doi:10.1007/bf00743877

Cited by 2 publications

(3 citation statements)

References 17 publications

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“…As a result, the conformation of the molecule is very similar to that of 1,4,5,8-tetrachloronaphthalene determined by crystal-structure methods (156,157,228). In 1,8-bis (methylthio) naphthalene, the methylthio groups are forced 40°o ut-of-plane so that the sulfur atoms are separated by about 3.7 A.…”

Section: Dielectric Measurementssupporting

confidence: 52%

“…Interest in these compounds stems from the fact that their halogens can be readily located through X-ray diffraction and that, at least in some cases, the steric effects can be discerned more clearly with substituents at least the size of the halogens (226). The compounds studied include 1,4,5,8-tetrachloronaphthalene (155)(156)(157)228), l,5-dichloro-4,8-dibromonaphthalene (157), l,5-dibromo-4,8-diiodonaphthalene (157), octachloronaphthalene ( 229), 5,6-dichloroacenaphthene (27)(28)(29), and 5-chloro-6-bromoacenaphthene (29,31). A few derivatives of naphthacenes which are formally related to pen-substituted naphthalenes have also been studied (8,30,32).…”

Section: IImentioning

confidence: 99%

“…The structure of 1,4,5,8-tetrachloronaphthalene (VI) has been independently investigated by two groups, one in Russia (155)(156)(157) and the other in South Africa (228). Their experimental findings are in general agreement with each other.…”

Section: IImentioning

confidence: 99%

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peri Interaction in Naphthalene Derivatives

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Section: Dielectric Measurementssupporting

confidence: 52%

Section: IImentioning

confidence: 99%

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1966

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Consistent structures and interactions by density functional theory with small atomic orbital basis sets

Grimme

Brandenburg

Bannwarth

et al. 2015

The Journal of Chemical Physics

771

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A density functional theory (DFT) based composite electronic structure approach is proposed to efficiently compute structures and interaction energies in large chemical systems. It is based on the well-known and numerically robust Perdew-Burke-Ernzerhoff (PBE) generalized-gradient-approximation in a modified global hybrid functional with a relatively large amount of non-local Fock-exchange. The orbitals are expanded in Ahlrichs-type valence-double zeta atomic orbital (AO) Gaussian basis sets, which are available for many elements. In order to correct for the basis set superposition error (BSSE) and to account for the important long-range London dispersion effects, our well-established atom-pairwise potentials are used. In the design of the new method, particular attention has been paid to an accurate description of structural parameters in various covalent and non-covalent bonding situations as well as in periodic systems. Together with the recently proposed three-fold corrected (3c) Hartree-Fock method, the new composite scheme (termed PBEh-3c) represents the next member in a hierarchy of "low-cost" electronic structure approaches. They are mainly free of BSSE and account for most interactions in a physically sound and asymptotically correct manner. PBEh-3c yields good results for thermochemical properties in the huge GMTKN30 energy database. Furthermore, the method shows excellent performance for non-covalent interaction energies in small and large complexes. For evaluating its performance on equilibrium structures, a new compilation of standard test sets is suggested. These consist of small (light) molecules, partially flexible, medium-sized organic molecules, molecules comprising heavy main group elements, larger systems with long bonds, 3d-transition metal systems, non-covalently bound complexes (S22 and S66×8 sets), and peptide conformations. For these sets, overall deviations from accurate reference data are smaller than for various other tested DFT methods and reach that of triple-zeta AO basis set second-order perturbation theory (MP2/TZ) level at a tiny fraction of computational effort. Periodic calculations conducted for molecular crystals to test structures (including cell volumes) and sublimation enthalpies indicate very good accuracy competitive to computationally more involved plane-wave based calculations. PBEh-3c can be applied routinely to several hundreds of atoms on a single processor and it is suggested as a robust "high-speed" computational tool in theoretical chemistry and physics.

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Steric hindrance and conformation of molecules communication No. 11. Crystal and molecular structure of 1,5-dibromo-4,8-dichloronaphthalene

Cited by 2 publications

References 17 publications

peri Interaction in Naphthalene Derivatives

peri Interaction in Naphthalene Derivatives

Consistent structures and interactions by density functional theory with small atomic orbital basis sets

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