Theoretical study of the cooperative effects between the triel bond and the pnicogen bond in BF3路路路NCXH2路路路Y (X = P, As, Sb; Y = H2O, NH3) complexes
详细信息 查看全文
- 作者：Ming-Xiu Liu ; Hong-Ying Zhuo ; Qing-Zhong Li ; Wen-Zuo Li…
- 关键词：Triel bonds ; Pnicogen bonds ; Synergistic effects
- 刊名：Journal of Molecular Modeling
- 出版年：2016
- 出版时间：January 2016
- 年：2016
- 卷：22
- 期：1
- 全文大小：1,081 KB
- 参考文献：1.Jurgens R, Alml枚f J (1991) Chem Phys Lett 176:263鈥?65CrossRef
2.Dvorak MA, Ford RS, Suenram RD, Lovas FJ, Leopold KR (1992) J Am Chem Soc 114:108鈥?14CrossRef
3.Burns WA, Leopold KR (1993) J Am Chem Soc 115:11622鈥?1623CrossRef
4.Reeve SW, Burns WA, Lovas FJ, Suenram RD, Leopold KR (1993) J Phys Chem 97:10630鈥?0637CrossRef
5.Jiao HJ, Schleyer PR (1994) J Am Chem Soc 116:7429鈥?430CrossRef
6.Fujiang D, Fowler PW, Legon AC (1995) J Chem Soc Chem Commun 24:113鈥?14CrossRef
7.Leopold KR, Canagaratna M, Phillips JA (1997) Acc Chem Res 30:57鈥?4CrossRef
8.Wells NP, Phillips JA (2002) J Phys Chem A 106:1518鈥?523CrossRef
9.Giesen DJ, Phillips JA (2003) J Phys Chem A 107:4009鈥?018CrossRef
10.Venter G, Dillen J (2004) J Phys Chem A 108:8378鈥?384CrossRef
11.Phillips JA, Giesen DJ, Wells NP, Halfen JA, Knutson CC, Wrass JP (2005) J Phys Chem A 109:8199鈥?208CrossRef
12.Hase Y (2007) Spectrochim Acta A 68:734鈥?38CrossRef
13.Hunt SW, Leopold KR (2001) J Phys Chem A 105:5498鈥?506CrossRef
14.Cabaleiro-Lago EM, Rios MA (1998) Chem Phys Lett 294:272鈥?76CrossRef
15.Jensen WB (1980) The Lewis acid鈥揵ase concepts: an overview. Wiley-Interscience, New York
16.Pearson RG (1997) Chemical hardness鈥攁pplications from molecules to solids. Wiley, Weinheim
17.Mulliken RS, Person WB (1969) Molecular complexes. Wiley, New York
18.Hargittai M, Hargittai I (1977) The molecular geometries of coordination compounds in the vapor phase. Elsevier, Amsterdam
19.Lewis GN (1923) Valence and the structure of atoms and molecules. The Chemical Catalog Company, Inc., New York
20.Murray JS, Lane P, Clark T, Riley KE, Politzer P (2012) J Mol Model 18:541鈥?48CrossRef
21.Grabowski SJ (2015) ChemPhysChem 16:1470鈥?479CrossRef
22.Grabowski SJ (2014) ChemPhysChem 15:2985鈥?993CrossRef
23.Hennemann M, Murray JS, Politzer P, Riley KE, Clark T (2012) J Mol Model 18:2461鈥?469CrossRef
24.Politzer P, Murray JS, Clark T (2013) Phys Chem Chem Phys 15:11178鈥?1189CrossRef
25.Metrangolo P, Neukirch H, Pilati T, Resnati G (2005) Acc Chem Res 38:386鈥?95CrossRef
26.Metrangolo P, Meyer F, Pilati T, Proserpio DM, Resnati G (2007) Chem Eur J 13:5765鈥?772CrossRef
27.Cavallo G, Metrangolo P, Pilati T, Resnati G, Sansotera M, Terraneo G (2010) Chem Soc Rev 3:3772鈥?783CrossRef
28.Sanz P, M贸 O, Yanez M (2002) J Phys Chem A 106:4661鈥?668CrossRef
29.Wang W, Ji B, Zhang Y (2009) J Phys Chem A 113:8132鈥?135CrossRef
30.Murray JS, Lane P, Clark T, Politzer P (2007) J Mol Model 13:1033鈥?038CrossRef
31.Del Bene JE, Alkorta I, Sanchez-Sanz G, Elguero J (2011) J Phys Chem A 115:13724鈥?3731CrossRef
32.Scheiner S (2011) Chem Phys Lett 514:32鈥?5CrossRef
33.Grabowski SJ (2013) Chem Eur J 19:14600鈥?4611CrossRef
34.Murray JS, Lane P, Politzer P (2007) Int J Quantum Chem 107:2286鈥?292CrossRef
35.Grabowski SJ (2014) Phys Chem Chem Phys 16:1824鈥?834CrossRef
36.Mani D, Arunan E (2013) Phys Chem Chem Phys 15:14377鈥?4383CrossRef
37.Bauz A, Mooibroek TJ, Frontera A (2013) Angew Chem Int Ed 52:12317鈥?2321CrossRef
38.Murray JS, Lane P, Politzer P (2009) J Mol Model 15:723鈥?29CrossRef
39.Zahn S, Frank R, Hey-Hawkins E, Kirchner B (2011) Chem Eur J 17:6034鈥?038CrossRef
40.Joshi PR, Ramanathan N, Sundararajan K, Sankaran K (2015) J Phys Chem A 119:3440鈥?451CrossRef
41.Sarkar S, Pavan MS, Row TNG (2015) Phys Chem Chem Phys 17:2330鈥?334CrossRef
42.Solimannejad M, Gharabaghi M, Scheiner S (2011) J Chem Phys 134:024312CrossRef
43.Scheiner S (2011) J Chem Phys 134:094315CrossRef
44.Scheiner S (2011) J Phys Chem A 115:11202鈥?1209CrossRef
45.Adhikari U, Scheiner S (2012) J Phys Chem A 116:3487鈥?497CrossRef
46.Adhikari U, Scheiner S (2012) Chem Phys Lett 532:31鈥?5CrossRef
47.Scheiner S (2011) J Chem Phys 134:164313CrossRef
48.Scheiner S, Adhikari U (2011) J Phys Chem A 115:11101鈥?1110CrossRef
49.Li QZ, Li R, Liu XF, Li WZ, Cheng JB (2012) J Phys Chem A 116:2547鈥?553CrossRef
50.Li QZ, Li R, Liu XF, Li WZ, Cheng JB (2012) ChemPhysChem 13:1205鈥?212CrossRef
51.An XL, Li R, Li QZ, Liu XF, Li WZ, Cheng JB (2012) J Mol Model 18:4325鈥?332CrossRef
52.Bauz谩 A, Qui帽onero D, Dey谩 PM, Frontera A (2013) CrystEngComm 15:3137鈥?144CrossRef
53.Xu HY, Wang W, Zou JW (2013) Acta Chim Sin 71:1175鈥?182CrossRef
54.Ma FY, Li AY (2014) Comput Theor Chem 1045:78鈥?5CrossRef
55.Alkorta I, Elguero J, Solimannejad M (2014) J Phys Chem A 118:947鈥?53CrossRef
56.Del Bene JE, Alkorta I, Elguero J (2014) J Phys Chem A 118:3386鈥?392CrossRef
57.Zhuo HY, Li QZ (2015) Phys Chem Chem Phys 17:9153鈥?160CrossRef
58.Politzer P, Murray JS, Janji膰 GV, Zari膰 SD (2014) Crystals 4:12鈥?1CrossRef
59.Bauz谩 A, Qui帽onero D, Dey谩 PM, Frontera A (2012) Phys Chem Chem Phys 14:14061鈥?4066CrossRef
60.Del Bene JE, Alkorta I, Elguero J (2014) J Phys Chem A 118:2360鈥?366CrossRef
61.Esrafili MD, Vakili M, Solimannejad M (2014) Chem Phys Lett 609:37鈥?1CrossRef
62.Alkorta I, S谩nchez-Sanz G, Elguero J, Del Bene JE (2012) J Chem Theory Comput 8:2320鈥?327CrossRef
63.Del Bene JE, Alkorta I, S谩nchez-Sanz G, Elguero J (2012) J Phys Chem A 116:9205鈥?213CrossRef
64.Esrafilia MD, Mohammadian-Sabeta F, Solimannejad M (2015) J Mol Graph Model 57:99鈥?05CrossRef
65.Solimannejad M, Ramezani V, Trujillo C, Alkorta I, S谩nchez-Sanz G, Elguero J (2012) J Phys Chem A 116:5199鈥?206CrossRef
66.Del Bene JE, Alkorta I, S谩nchez-Sanz G, Elguero J (2013) J Phys Chem A 117:3133鈥?141CrossRef
67.Zhuo HY, Li QZ, Li WZ, Cheng JB (2014) J Chem Phys 141:244305CrossRef
68.Zhuo HY, Li QZ, Li WZ, Cheng JB (2015) New J Chem 39:2067鈥?074CrossRef
69.Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Montgomery JA Jr, Vreven T, Kudin KN, Burant JC, Millam JM, Iyengar SS, Tomasi J, Barone V, Mennucci B, Scalmani G, Cossi M, Rega N, Petersson GA, Nakatsuji H, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, KleneMLX KJE, Hratchian HP, Cross JB, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Ayala PY, Morokuma K, Voth GA, Salvador P, Dannenberg JJ, ZakrzewskiVG DS, Daniels AD, Strain MC, Farkas O, Malick DK, Rabuck AD, Raghavachari K, Foresman JB, Ortiz JV, Cui Q, Baboul AG, Clifford S, Cioslowski J, Stefanov BB, Liu G, Liashenko A, Piskorz P, Komaromi I, Martin RL, Fox DJ, Keith T, Al-LahamMA PCY, Nanayakkara A, Challacombe M, Gill PMW, Johnson B, Chen W, Gonzalez C, Wong MW, Pittsburgh PA, Pople JA (2009) Gaussian 09, revision A02. Gaussian Inc., Wallingford
70.Boys SF, Bernardi F (1970) Mol Phys 19:553鈥?66CrossRef
71.Bulat FA, Toro-Labb茅 A, Brinck T, Murray JS, Politzer P (2010) J Mol Model 16:1679鈥?691CrossRef
72.Bader RFW (2000) AIM2000 program, version 2.0. McMaster University, Hamilton
73.Reed AE, Curtiss LA, Weinhold FA (1988) Chem Rev 88:899鈥?26CrossRef
74.Schmidt MW, Baldridge KK, Boalz JA, Elbert ST, Gorden MS, Jensen JH, Koseki S, Matsunaga N, Nguyen KA, Su SJ, Windus TL, Dupuis M, Montgomery JA (1993) J Comput Chem 14:1347鈥?363CrossRef
75.Su PF, Li H (2009) J Chem Phys 13:014102CrossRef
76.Politzer P, Murray JS, Clark T (2010) Phys Chem Chem Phys 12:7748鈥?757CrossRef
77.Parthasarathi R, Subramanian V, Sathyamurthy N (2006) J Phys Chem A 110:3349鈥?351CrossRef
78.Koch U, Popelier PLA (1995) J Phys Chem A 99:9747鈥?754CrossRef
79.Arnold WD, Oldfield E (2000) J Am Chem Soc 122:12835鈥?2841CrossRef
80.Politzer P, Murray JS, Clark T (2015) J Mol Model 21:52CrossRef
81.Fiacco DL, Leopold KR (2003) J Phys Chem A 107:2808鈥?814CrossRef - 作者单位：Ming-Xiu Liu (1)
Hong-Ying Zhuo (1)
Qing-Zhong Li (1)
Wen-Zuo Li (1)
Jian-Bo Cheng (1)
1. The Laboratory of Theoretical and Computational Chemistry, School of Chemistry and Chemical Engineering, Yantai University, Yantai, 264005, People鈥檚 Republic of China - 刊物类别：Chemistry and Materials Science
- 刊物主题：Chemistry
Computer Applications in Chemistry
Biomedicine
Molecular Medicine
Health Informatics and Administration
Life Sciences
Computer Application in Life Sciences - 出版者：Springer Berlin / Heidelberg
- ISSN：0948-5023
文摘
The interplay between the triel bond and the pnicogen bond in BF3路路路NCXH2路路路Y (X = P, As, Sb; Y = H2O, NH3) complexes was studied theoretically. Both bonds exhibited cooperative effects, with shorter binding distances, larger interaction energies, and greater electron densities found for the ternary complexes than for the corresponding binary ones. The cooperative effects between the triel bond and the pnicogen bond were probed by analyzing molecular electrostatic potentials, charge transfer, and orbital interactions. The results showed that the enhancement of the triel bond can mainly be attributed to the electrostatic interaction, while the strengthening of the pnicogen bond can be ascribed chiefly to the electrostatic and orbital interactions. In addition, the origins of both the triel bond and the pnicogen bond were deduced via energy decomposition. Keywords Triel bonds Pnicogen bonds Synergistic effects