4,4'-Dichloro-3,3',5,5'-tetra-methyl-2,2'-[(3aR,7aR/3aS,7aS)-2,3,3a,4,5,6,7,7a-octa-hydro-1H-1,3-benzimidazole-1,3-di-yl)bis-(methyl-ene)]diphenol.
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In the title compound, C25H32Cl2N2O2, there are two intramolecular O—H⋯ N hydrogen-bonding interactions between the hydroxy groups on the aromatic rings and the two N atoms of the heterocyclic group.Abstract:
In the title compound, C(25)H(32)Cl(2)N(2)O(2), there are two intra-molecular O-H⋯ N hydrogen-bonding inter-actions between the hy-droxy groups on the aromatic rings and the two N atoms of the heterocyclic group. The cyclo-hexane ring adopts a chair conformation and the imidazolidine unit to which it is fused has a twisted envelope conformation. The asymmetric unit comprises one half-mol-ecule which is completed by a twofold rotation axis. A C-H⋯O inter-action is observed in the crystal structure.read more
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SIR2002: the program
Maria Cristina Burla,Mercedes Camalli,Benedetta Carrozzini,Giovanni Luca Cascarano,Carmelo Giacovazzo,Giampiero Polidori,Riccardo Spagna +6 more
TL;DR: Giacovazzo et al. as mentioned in this paper presented an overview of the work of the Dipartimento di Scienze della Terra Piazza UniversitaÁ, 06100 Perugia, Italy, Istituto di Cristallografia, CNR.
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Molecular Structures and Infrared Spectra of p-Chlorophenol and p-Bromophenol. Theoretical and Experimental Studies
TL;DR: In this article, the molecular structures of p-chlorophenol and p-bromophenol have been calculated with the MP2, DFT(hybrid), and HF methods using the extended 6-311++G(df, pd) basis set.
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Molecular Structure and Infrared Spectra of 4-Fluorophenol: A Combined Theoretical and Spectroscopic Study
TL;DR: In this paper, the molecular structure of para-fluorophenol (p-FPhOH) has been calculated using the MP2 and density functional (B3LYP) methods with the extended 6-311++G(df,pd) basis set.
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The barrier to internal rotation and electronic effects in para-halogenophenols: theoretical study
TL;DR: In this paper, it was suggested that lowering of barrier height in p-halogenophenols is caused by the decrease of electron density in the sigma antibonding orbital, σ*(CO), and a weak occupancy of this orbital is due to the electron delocalization from the σ(CC) ring orbitals.