Intermolecular Interactions in o-Tolidinium Dichloride Dihydrate: X-ray Structural and Quantum Mechanical Study

• Autorzy: Kruszynski R.
• Języki publikacji: EN

Abstrakty

EN

The title compound, C14H22Cl2N2O2, (I), was determined by X-ray crystallography, and the intermolecular interactions energy was calculated in terms of Natural Bond Orbital analysis. The (I) is composed from 3,3'-dimethyl-(1,1'-biphenyl)-4,4'-diammonium cation two chloride anions and two water molecules. The mid point of the linking aromatic rings C—C bond is located on two fold rotation axis, and thus asymmetric unit is occupied by half of cation, one anion and one water molecule. All the interatomic distances and angles in (I) are normal. The almost planar aromatic rings are inclined at 38.82(4) graduate. In the structure exists intermolecular N—HźźźO, N—HźźźCl, O—HźźźCl hydrogen bonds with bonding energy ranging from 4 to 26 kcal/mol. All hydrogen bonds of (I) in terms of first level graphs create D motifs. No face-to-face stacking interactions are observed.

Słowa kluczowe

EN

o-tolidine; hydrogen bonds; NBO

• Wydawca: Polskie Towarzystwo Chemiczne
• Czasopismo: Polish Journal of Chemistry
• Rocznik: 2009
• Tom: Vol. 83, nr 4
• Strony: 615--623
• Opis fizyczny: Bibliogr. 40 poz., rys.

Twórcy

autor

Kruszynski R.

• Department of X-Ray Crystallography and Crystal Chemistry, Institute of General and Ecological Chemistry, Technical University of Lodz, 116 Żeromski St., 90-924 Łódź, Poland,

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