Abstract
A variety of researches on boron oxide clusters have indicated the key role of boronyl (BO) group in the structures and bonding. Based upon global structural searches and electronic structure calculations at the B3LYP and single-point coupled cluster single double (triple) (CCSD(T)) levels, we present the possibility of construction of lithium-doped boron oxide B8O2Li+/0 clusters (1-2). Different from the structures of pure B6+/0/− and B6(BO)20/−, the B8O2Li+/0 which can be formulated as B6(BO)2Li+/0 are not the double-chain structures, they are the crown-like structure, and the Li is like a diamond that links the crown. Detailed AdNDP analyses indicate the π aromaticity of B8O2Li+ (1). The results obtained in this work reveal that the metal could influence the structures and properties of boron oxides significantly.
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References
Bauer SH (1996). Chem Rev 96:1907
Zhai H-J, Alexandrova AN, Birch KA, Boldyrev AI, Wang L-S (2003). Angew Chem Int Ed 42:6004
Zhai H-J, Kiran B, Li J, Wang L-S (2003). Nat Mater 2:827
Kiran B, Bulusu S, Zhai H-J, Yoo S, Zeng X-C, Wang L-S (2005). Proc Natl Acad Sci U S A 102:961
Huang W, Sergeeva AP, Zhai H-J, Averkiev BB, Wang L-S, Boldyrev AI (2010). Nat Chem 2:202
Oger E, Crawford NRM, Kelting R, Weis P, Kappes MM, Hlrichs R (2007). Angew Chem Int Ed 46:8503
Li W-L, Zhao Y-F, Hu H-S, Li J, Wang L-S (2014). Angew Chem Int Ed 53:5540
Li W-L, Chen Q, Tian W-J, Bai H, Zhao Y-F, Hu H-S, Li J, Zhai H-J, Li S-D, Wang L-S (2014). J Am Chem Soc 136:12257
Piazza ZA, Hu H-S, Li W-L, Zhao Y-F, Li J, Wang L-S (2014). Nat Commun 5:3113
Chen Q, Wei G-F, Tian W-J, Bai H, Liu Z-P, Zhai H-J, Li S-D (2014). Phys Chem Chem Phys 16:18282
Alexandrova AN, Boldyrev AI, Zhai H-J, Wang L-S (2006). Coord Chem Rev 250:2811
Zhai H-J, Zhao Y-F, Li W-L, Chen Q, Bai H, Hu H-S, Piazza ZA, Tian W-J, Lu H-G, Wu Y-B, Mu Y-W, Wei G-F, Liu Z-P, Li J, Li S-D, Wang L-S (2014). Nat Chem 6:727
Chen Q, Li W-L, Zhao Y-F, Zhang S-Y, Hu H-S, Bai H, Li H-R, Tian W-J, Lu H-G, Zhai H-J, Li S-D, Li J, Wang L-S (2015). ACS Nano 9:754
Chen Q, Zhang S-Y, Bai H, Tian W-J, Gao T, Li H-R, Miao C-Q, Mu Y-W, Lu H-G, Zhai H-J, Li S-D (2015). Angew Chem Int Ed 54:8160–8164
Chen Q, Li H-R, Tian W-J, Lu H-G, Zhai H-J, Li S-D (2016). Phys Chem Chem Phys 18:14186–14190
Chen Q, Li H-R, Miao C-Q, Wang Y-J, Lu H-G, Mu Y-W, Ren G-M, Zhai H-J, Li S-D (2016). Phys Chem Chem Phys 18:11610–11615
Tian W-J, Chen Q, Li H-R, Yan M, Mu Y-W, Lu H-G, Zhai H-J, Li S-D (2016). Phys Chem Chem Phys 18:9922–9926
Li D-Z, Bai H, Chen Q, Lu H-G, Zhai H-J, Li S-D (2013). J Chem Phys 138:244304
Zhai H-J, Chen Q, Bai H, Li S-D, Wang L-S (2014). Acc Chem Res 47:2435
Peiris D, Lapicki A, Anderson AL, Napora R, Linder D, Page M (1997). J Phys Chem A 101:9935
Burkholder TR, Andrews L (1991). J Chem Phys 95:8697
Drummond ML, Meunier V, Sumpter BG (2007). J Phys Chem A 111:6539
Zhai H-J, Wang L-M, Li S-D, Wang L-S (2007). J Phys Chem A 111:1030
Tai TB, Nguyen MT (2009). Chem Phys Lett 483:35
Nguyen MT, Matus MH, Ngan VT, Grant DJ, Dixon DA (2009). J Phys Chem A 113:4895
Tai TB, Nguyen MT, Dixon DA (2010). J Phys Chem A 114:2893
Shao C-B, Jin L, Ding Y-H (2011). J Comput Chem 32:771
Zhai H-J, Li S-D, Wang L-S (2007). J Am Chem Soc 129:9254
Li S-D, Zhai H-J, Wang L-S (2008). J Am Chem Soc 130:2573
Zhai H-J, Guo J-C, Li S-D, Wang L-S (2011). ChemPhysChem 12:2549
Zhai H-J, Miao C-Q, Li S-D, Wang L-S (2010). J Phys Chem A 114:12155
Bai H, Zhai H-J, Li S-D, Wang L-S (2013). Phys Chem Chem Phys 15:9646
Chen Q, Zhai H-J, Li S-D, Wang L-S (2012). J Chem Phys 137:044307
Yao W-Z, Guo J-C, Lu H-G, Li S-D (2009). J Phys Chem A 113:2561
Doyle RJ, Jr (1988). J. Am. Chem. Soc 110:4120
Chen Q, Lu H-G, Zhai H-J, Li S-D (2014). Phys Chem Chem Phys 16:7274
Sergeeva AP, Popov IA, Piazza ZA, Li W-L, Romanescu C, Wang L-S, Boldyrev AI (2014). Acc Chem Res 47:1349
Tian W-J, Zhao L-J, Chen Q, Ou T, Xu H-G, Zheng W-J, Zhai H-J, Li S-D (2015). J Chem Phys 142:134305
Jian T, Cheung LF, Chen T-T, Wang L-S (2017). Angew Chem Int Ed 56:9551
Pradhan K, Jena P (2011). J Chem Phys 135:144305
Samanta D, Jena P (2012). J Am Chem Soc 134:8400
Gutsev GL, Weatherford CA, Johnson LE, Jena P (2012). J Comput Chem 33:416
Koirala P, Pradhan K, Kandalam AK, Jena P (2013). J Phys Chem A 117:1310
Tian W-J, Xu H-G, Kong X-Y, Chen Q, Zheng W-J, Zhai H-J, Li S-D (2014). Phys Chem Chem Phys 16:5129
Sergeeva AP, Averkiev BB, Zhai H-J, Boldyrev AI, Wang L-S (2011). J Chem Phys 134:224304
Saunders M (2004). J Comput Chem 25:621
Kendall RA, Dunning Jr TH, Harrison RJ (1992). J Chem Phys 96:6796
Čížek J (1969). Adv Chem Phys 14:35
Scuseria GE, Schaefer III HF (1989). J Chem Phys 90:3700
Bartlett RJ, Musial M (2007). Rev Mod Phys 79:291
Zubarev DY, Boldyrev AI (2008). Phys Chem Chem Phys 10:5207
Glendening ED, Badenhoop JK, Reed AE, Carpenter JE, Bohmann JA, Morales CM, Weinhold F (2001) NBO 5.0, theoretical chemistry institute. University of Wisconsin, Madison
Frisch MJ, Trucks GW, Schlegel HB, Scuseria GE, Robb MA, Cheeseman JR, Scalmani G, Barone V, Mennucci B, Petersson GA, Nakatsuji H, Caricato M, Li X, Hratchian HP, Izmaylov AF, Bloino J, Zheng G, Sonnenberg JL, Hada M, Ehara M, Toyota K, Fukuda R, Hasegawa J, Ishida M, Nakajima T, Honda Y, Kitao O, Nakai H, Vreven T, Montgomery Jr JA, Peralta JE, Ogliaro F, Bearpark M, Heyd JJ, Brothers E, Kudin KN, Staroverov VN, Keith T, Kobayashi R, Normand J, Raghavachari K, Rendell A, Burant JC, Iyengar SS, Tomasi J, Cossi M, Rega N, Millam JM, Klene M, Knox JE, Cross JB, Bakken V, Adamo C, Jaramillo J, Gomperts R, Stratmann RE, Yazyev O, Austin AJ, Cammi R, Pomelli C, Ochterski JW, Martin RL, Morokuma K, Zakrzewski VG, Voth GA, Salvador P, Dannenberg JJ, Dapprich S, Daniels AD, Farkas O, Foresman JB, Ortiz JV, Cioslowski J, Fox DJ (2013) Gaussian 09, revision D.01. Gaussian, Inc., Wallingford
Pyykkö P, Atsumi M (2009). Chem Eur J 15:12770
Moezzi A, Bartlett RA, Power PP (1992). Angew Chem Int Ed Engl 31:1082
Moezzi A, Olmstead MM, Power PP (1992). J Am Chem Soc 114:2715
Funding
This work was supported by the Foundation of the Scientific Research Start-up Funds of Shanxi University (No. 203545031), the Fund for Shanxi “1331 Project” Key Innovative Research Team, and Shanxi “1331 Project” Engineering Research Center (PT201807).
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Tian, WJ., He, FY. Crown-like charge-transfer lithium-doped boron oxide complexes B8O2Li+/0. J Mol Model 26, 18 (2020). https://doi.org/10.1007/s00894-019-4280-4
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DOI: https://doi.org/10.1007/s00894-019-4280-4