Abstract
Ab initio and density functional calculations were used to analyze the interaction between a molecule of the isocyanic acid with 1 up to 4 molecules of ammonia at the B3LYP/6-311++G(d,p) and MP2/6-311++G(d,p) computational levels. The cooperative effect is increased with the increasing size of studied clusters. Red shifts of the H–N stretching frequency for complexes involving the isocyanic acid as an H-donor were predicted. Atom in molecules was used to analyze cooperative effects on topological parameters.
Graphical Abstract
Identification of absorption peaks corresponding to NH4 + and OCN− ions in interstellar grains makes hydrogen bond formation between HNCO and NH3 molecules more important. In line with this idea, gas phase theoretical studies as well as AIM analysis have been used to investigate the hydrogen bond clusters of HNCO with up to four NH3 molecules.
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References
Muller-Dethlefs K, Hobza P (2000) Chem Rev 100:143
Scheiner S (1997) Hydrogen bonding—a theoretical perspective. Oxford University Press, Oxford, and references therein
Hobza P, Havlas Z (2000) Chem Rev 100:4253
Solimannejad M, Scheiner S (2006) Chem Phys Lett 424:1
Solimannejad M, Scheiner S (2006) Chem Phys Lett 429:38
Arau’jo RCMU, Soares VM, Oliveira BG, Lopes KC, Ventura E, Do Monte SA, Santana OL, Carvalho AB, Ramos MN (2006) Int J Quantum Chem 106:2714
Ziołkowski M, Grabowski SJ, Leszczynski J (2006) J Phys Chem A 110:6514
Zabardasti A, Solimannejad M (2007) J Mol Struct (THEOCHEM) 810:73
Winnewisser G, Kramer C (1999) Space Sci Rev 90:181
Lowenthal MS, Khanna RK, Moore MH (2002) Spectrochim Acta A 58:73
Nguyen MT, Sengupta D, Vereecken L, Peeters J, Vanquickenborne LG (1996) J Phys Chem 100:1615
Fischer G, Geith J, Klapotke TM, Krumm B (2002) Z Naturforsch 57b:19
Zyrianov M, Droz-Georget T, Sanov A, Reisler H (1996) J Chem Phys 105:8111
Zabardasti A (2007) Chem Heterocycl Compd 43:1344
Conroy D, Aristov V, Feng L, Sanov A, Reisler H (2001) Acc Chem Res 34:625
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Zakrzewski VG, Montgomery JA, Stratmann RE, Burant JC, Dapprich S, Millam JM, Daniels AD, Kudin KN, Strain MC, Farkas O, Tomasi J, Barone V, Cossi M, Cammi R, Mennucci B, Pomelli C, Adamo C, Clifford S, Ochterski J, Petersson GA, Ayala PY, Cui Q, Morokuma K, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Cioslowski J, Ortiz JV, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Gomperts R, Martin RL, Fox DJ, Keith T, Al-Laham MA, Peng CY, Nanayakkara A, Gonzalez C, Challacombe M, Gill PMW, Johnson BG, Chen W, Wong MW, Andres JL, Head-Gordon M, Replogle ES, Pople JA (1998) GAUSSIAN 98 (Revision A.6). Gaussian, Inc., Pittsburgh
Hobza P, Spirko V, Havlas Z, Buchhold K, Reimann B, Barth HD, Brutschy B (1999) Chem Phys Lett 299:180
Matsuura H, Yoshida H, Hieda M, Yamanaka S, Harada T, Shin-ya K, Ohno K (2003) J Am Chem Soc 125:13910
Boys SF, Bernardi F (1970) Mol Phys 19:553
Bader RFW, Biegler-König F, Schönbohm J (2002) AIM2000 program package. Ver. 2.0. University of Applied Sciences, Bielefield, Germany
Xantheas SS, Burnham CJ, Harrison RJ (2002) J Chem Phys 116:1493
Bader RFW (1990) Atoms in molecules: a quantum theory. Oxford University Press, Oxford
Zabardasti A, Amani S, Salehnassaj M, Kianfar AH (2008) J Theor Comput Chem 7:277
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Zabardasti, A., Amani, S., Solimannejad, M. et al. Theoretical study and atoms in molecule analysis of hydrogen bonded clusters of ammonia and isocyanic acid. Struct Chem 20, 1087–1092 (2009). https://doi.org/10.1007/s11224-009-9513-1
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DOI: https://doi.org/10.1007/s11224-009-9513-1