Role of weak C—H…O and strong N—H…O intermolecular interactions on the high-symmetry molecular packing of trans-cyclohexane-1,4-dicarboxamide
An unpredicted fourfold screw N—H.O hydrogen bond C(4) motif in a primary dicarboxamide (trans-cyclohexane-1,4-dicarboxamide, C8H14N2O2) was investigated by single-crystal X-ray diffraction and IR and Raman spectroscopies. Electron-density topology and intermolecular energy analyses determined fro...
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Wiley-Blackwell
2018
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| 001 | PAPER-25052 | ||
| 003 | AR-BaUEN | ||
| 005 | 20250827090914.0 | ||
| 008 | 190410s2018 xx ||||fo|||| 00| 0 eng|d | ||
| 024 | 7 | |2 scopus |a 2-s2.0-85054454360 | |
| 030 | |a ACSCG | ||
| 040 | |a Scopus |b spa |c AR-BaUEN |d AR-BaUEN | ||
| 100 | 1 | |a Garcí-Reyes, F. | |
| 245 | 1 | 0 | |a Role of weak C—H…O and strong N—H…O intermolecular interactions on the high-symmetry molecular packing of trans-cyclohexane-1,4-dicarboxamide |
| 260 | |b Wiley-Blackwell |c 2018 | ||
| 270 | 1 | 0 | |m Echeverrí, G.A.; IFLP (CONICET, CCT–La Plata), Departamento de Física, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, 115 y 49, Argentina; email: geche@fisica.unlp.edu.ar |
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| 506 | |2 openaire |e Política editorial | ||
| 520 | 3 | |a An unpredicted fourfold screw N—H.O hydrogen bond C(4) motif in a primary dicarboxamide (trans-cyclohexane-1,4-dicarboxamide, C8H14N2O2) was investigated by single-crystal X-ray diffraction and IR and Raman spectroscopies. Electron-density topology and intermolecular energy analyses determined from ab initio calculations were employed to examine the influence of weak C—H.O hydrogen-bond interactions on the peculiar arrangement of molecules in the tetragonal P43212 space group. In addition, the way in which the co-operative effects of those weak bonds might modify their relative influence on molecular packing was estimated from cluster calculations. Based on the results, a structural model is proposed which helps to rationalize the unusual fourfold screw molecular arrangement. © 2018 International Union of Crystallography. |l eng | |
| 536 | |a Detalles de la financiación: Universidad Nacional de La Plata, X-709 | ||
| 536 | |a Detalles de la financiación: Consejo Nacional de Investigaciones Científicas y Técnicas | ||
| 536 | |a Detalles de la financiación: Funding for this research was provided by: Universidad Nacional de La Plata (award No. X-709); Consejo Nacional de Investigaciones Científicas y Técnicas (award No. PIP 0651); SNRX (award No. AC7). | ||
| 593 | |a IFLP (CONICET, CCT–La Plata), Departamento de Física, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, 115 y 49, La Plata, 1900, Argentina | ||
| 593 | |a Facultad de Ciencias Exactas y Naturales, Universidad de Belgrano, Villanueva 1324, Buenos Aires, 1426, Argentina | ||
| 593 | |a CEQUINOR (UNLP–CONICET, CCT–La Plata), Departamento de Química, Facultad de Ciencias Exactas, Universidad Nacional de La Plata, La Plata, 1900, Argentina | ||
| 593 | |a Facultad de Ingeniería, Universidad Nacional de La Plata, 115 y 49, La Plata, 1900, Argentina | ||
| 690 | 1 | 0 | |a AB INITIO CALCULATIONS |
| 690 | 1 | 0 | |a CARBOXAMIDE |
| 690 | 1 | 0 | |a CRYSTAL STRUCTURE |
| 690 | 1 | 0 | |a HYDROGEN BONDS |
| 690 | 1 | 0 | |a IR SPECTROSCOPY |
| 690 | 1 | 0 | |a RAMAN SPECTROSCOPY |
| 690 | 1 | 0 | |a CALCULATIONS |
| 690 | 1 | 0 | |a CRYSTAL STRUCTURE |
| 690 | 1 | 0 | |a HEXANE |
| 690 | 1 | 0 | |a INFRARED SPECTROSCOPY |
| 690 | 1 | 0 | |a RAMAN SPECTROSCOPY |
| 690 | 1 | 0 | |a SCREWS |
| 690 | 1 | 0 | |a SINGLE CRYSTALS |
| 690 | 1 | 0 | |a CYCLOHEXANE |
| 690 | 1 | 0 | |a AB INITIO CALCULATIONS |
| 690 | 1 | 0 | |a CARBOXAMIDES |
| 690 | 1 | 0 | |a CLUSTER CALCULATIONS |
| 690 | 1 | 0 | |a CO-OPERATIVE EFFECTS |
| 690 | 1 | 0 | |a ELECTRON-DENSITY TOPOLOGY |
| 690 | 1 | 0 | |a IR AND RAMAN SPECTROSCOPY |
| 690 | 1 | 0 | |a SINGLE CRYSTAL X-RAY DIFFRACTION |
| 690 | 1 | 0 | |a STRUCTURAL MODELING |
| 690 | 1 | 0 | |a HYDROGEN BOND INTERACTION |
| 690 | 1 | 0 | |a INTERMOLECULAR INTERACTIONS |
| 690 | 1 | 0 | |a MOLECULAR ARRANGEMENTS |
| 690 | 1 | 0 | |a HYDROGEN BONDS |
| 700 | 1 | |a Fantoni, A.C. | |
| 700 | 1 | |a Barón, Máximo | |
| 700 | 1 | |a Romano, R.M. | |
| 700 | 1 | |a Punte, Graciela María | |
| 700 | 1 | |a Echeverrí, G.A. | |
| 773 | 0 | |d Wiley-Blackwell, 2018 |g v. 74 |h pp. 1068-1078 |k n. 10 |p Acta crystallogr., C Struct. Chem. |x 20532296 |t Acta Crystallographica Section C: Structural Chemistry | |
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