271
Views
21
CrossRef citations to date
0
Altmetric
Article

M2X (M= Li, Na; X= F, Cl): the smallest superalkali clusters with significant NLO responses and electride characteristics

&
Pages 981-985 | Received 26 Sep 2015, Accepted 12 Dec 2015, Published online: 13 Apr 2016

References

  • Gutsev GL. DVM Xα calculations on the electronic structure of ‘superalkali’ cations. Chem. Phys. Lett. 1982;92:262–266.10.1016/0009-2614(82)80272-8
  • Rehm E, Boldyrev AI, Schleyer PR. Ab initio study of superalkalis. First ionization potentials and thermodynamic stability. Inorg. Chem. 1992;31:4834–4842.10.1021/ic00049a022
  • Gutowski M, Simons J. Anionic states of LiFLi. J. Chem. Phys. 1994;100:1308–1311.10.1063/1.466660
  • Pandey R, Seel M, Kunz AB. Ab initio study of localization and excitation of an excess electron in alkali halide clusters. Phys. Rev. B. 1990;41:7955–7956.10.1103/PhysRevB.41.7955
  • Cao Z, Xian H, Wu W, et al. An Ab initio molecular orbital study of the electronic spectrum and dissociation features of Li2F. Chem. Phys. 1999;243:209–213.10.1016/S0301-0104(99)00076-2
  • Veljković M, Nešković O, Miletić M, et al. Surface ionization study of the hypervalent Li2F molecule. Rapid Commun. Mass Spectrom. 1996;10:619–620.10.1002/(ISSN)1097-0231
  • Neskovic O, Veljkovic M, Velickovic S. Ionization energies of hypervalent Li2F, Li2Cl and Na2Cl molecules obtained by surface ionization electron impact neutralization mass spectrometry. Rapid Commun. Mass Spectrom. 2003;17:212–214.10.1002/(ISSN)1097-0231
  • Yokoyama K, Haketa N, Hashimoto M, et al. Production of hyperlithiated Li2F by a laser ablation of LiF–Li3N mixture. Chem. Phys. Lett. 2000;320:645–650.10.1016/S0009-2614(00)00260-8
  • Yokoyama K, Haketa N, Tanaka H, et al. Ionization energies of hyperlithiated Li2F molecule and LinFn−1 (n = 3, 4) clusters. Chem. Phys. Lett. 2000;330:339–346.10.1016/S0009-2614(00)01109-X
  • Veličković SR, Koteski VJ, Belošević Čavor JN. Experimental and theoretical investigation of new hypervalent molecules LinF (n = 2–4). Chem. Phys. Lett. 2007;448:151–155.10.1016/j.cplett.2007.09.082
  • Lias SG, Bartmess JE, Liebman JF, et al. Gas-phase ion and neutral thermochemistry. J. Phys. Chem. Ref. Data. 1988;17:1–861.
  • Wu CH, Kudoa) H, Ihle HR. Thermochemical properties of gaseous Li3O and Li2O2. J. Chem. Phys. 1979;70:1815–1820.10.1063/1.437656
  • Hou N, Wu D, Li Y, et al. Lower the electron affinity by halogenation: an unusual strategy to design superalkali cations. J. Am. Chem. Soc. 2014;136:2921–2927.10.1021/ja411755t
  • Tong J, Li Y, Wu D, et al. Theoretical study on polynuclear superalkali cations with various functional groups as the central core. Inorg. Chem. 2012;51:6081–6088.10.1021/ic202675j
  • Tong J, Li Y, Wu D, et al. Ab initio investigation on a new class of binuclear superalkali cations M2Li2k+1+ (F2Li3+, O2Li5+, N2Li7+, and C2Li9+). J. Phys. Chem. A. 2011;115:2041–2046.10.1021/jp110417z
  • Gutsev GL, Boldyrev AI. DVM-Xα calculations on the ionization potentials of MXk+1− complex anions and the electron affinities of MXk+1 ‘superhalogens’. Chem. Phys. 1981;56:277–283.10.1016/0301-0104(81)80150-4
  • Elliott BM, Koyle E, Boldyrev AI, et al. MX3− superhalogens (M = Be, Mg, Ca; X = Cl, Br): a photoelectron spectroscopic and Ab initio theoretical study. J. Phys. Chem. A. 2005;109:11560–11567.10.1021/jp054036v
  • Srivastava AK, Pandey SK, Misra N. Superhalogen properties of ReFn (n ≥ 6) species. Chem. Phys. Lett. 2015;624:15–18.10.1016/j.cplett.2015.01.056
  • Srivastava AK, Misra N. Theoretical investigation on the structure, stability and superhalogen properties of OsFn (n = 1–7) species. J. Fluorine Chem. 2014;158:65–68.10.1016/j.jfluchem.2013.12.008
  • Li Y, Wu D, Li Z-R. Compounds of superatom clusters: preferred structures and significant nonlinear optical properties of the BLi6-X (X = F, LiF2, BeF3, BF4) motifs. Inorg. Chem. 2008;47:9773–9778.10.1021/ic800184z
  • Yang H, Li Y, Wu D, et al. Structural properties and nonlinear optical responses of superatom compounds BF4-M (M = Li, FLi2, OLi3, NLi4). Int. J. Quantum Chem. 2012;112:770–778.10.1002/qua.v112.3
  • Srivastava AK, Misra N. Novel Li3X3 supersalts (X = F, Cl, Br & I) and their alkalide characteristics. New J. Chem. 2014;38:2890–2893.10.1039/c3nj01600e
  • Srivastava AK, Misra N. Unusual properties of novel Li3F3 ring: (LiF2–Li2F) superatomic cluster or lithium fluoride trimer, (LiF)3? RSC Adv. 2014;4:41260–41265.10.1039/C4RA06774F
  • Srivastava AK, Misra N. Novel (Li2X)+(LiX2)− supersalts (X = F, Cl) with aromaticity: a journey towards the design of a new class of salts. Mol. Phys. 2014;112:2621–2626.10.1080/00268976.2014.900198
  • Wang F-F, Li Z-R, Wu D, et al. Novel superalkali superhalogen compounds (Li3)+(SH)− (SH=LiF2, BeF3, and BF4) with aromaticity: new electrides and alkalides. ChemPhysChem. 2006;7:1136–1141.10.1002/(ISSN)1439-7641
  • Dye JL. Anionic electrons in electrides. Nature. 1993;365:10–11.10.1038/365010a0
  • Kim J, Ichimura AS, Huang RH, et al. Crystalline salts of Na− and K− (alkalides) that are stable at room temperature. J. Am. Chem. Soc. 1999;121:10666–10667.10.1021/ja992667v
  • Dye JL. Electrides: from 1D Heisenberg chains to 2D pseudo-metals. Inorg. Chem. 1997;36:3816–3826.10.1021/ic970551z
  • Dye JL, Wagner MJ, Overney G, et al. Cavities and channels in electrides. J. Am. Chem. Soc. 1996;118:7329–7336.10.1021/ja960548z
  • Matsuishi S, Toda Y, Miyakawa M, et al. High-density electron anions in a nanoporous single crystal: [Ca24Al28O64]4+(4e−). Science. 2003;301:626–629.10.1126/science.1083842
  • Chen W, Li Z-R, Wu D, et al. Nonlinear optical properties of alkalides Li+(calix[4]pyrrole)M− (M = Li, Na, and K): alkali anion atomic number dependence. J. Am. Chem. Soc. 2006;128:1072–1073.10.1021/ja056314+
  • Xu H-L, Li Z-R, Wu D, et al. Structures and large NLO responses of new electrides: Li-doped fluorocarbon chain. J. Am. Chem. Soc. 2007;129:2967–2970.10.1021/ja068038k
  • Chen W, Li Z-R, Wu D, et al. Theoretical investigation of the large nonlinear optical properties of (HCN)n clusters with Li atom. J. Phys. Chem. B. 2005;109:601–608.10.1021/jp0480394
  • Chen W, Li Z-R, Wu D, et al. The structure and the large nonlinear optical properties of Li@Calix[4]pyrrole. J. Am. Chem. Soc. 2005;127:10977–10981.10.1021/ja050601w
  • Srivastava AK, Misra N. Superalkali hydroxides as strong bases and superbases. New J. Chem. 2015;39:6787–6790.10.1039/C5NJ01259G
  • Srivastava AK, Misra N. Ab initio investigations on the gas phase basicity and nonlinear optical properties of FLinOH species (n = 2–5). RSC Adv. 2015;5:74206–74211.10.1039/C5RA14735B
  • Møller C, Plesset MS. Note on an approximation treatment for many-electron systems. Phys. Rev. 1934;46:618–622.10.1103/PhysRev.46.618
  • Frisch MJ, Trucks GW, Schlegel HB, et al. Gaussian 09, Revision C02. Wallingford (CT): Gaussian; 2009.
  • Edwards PP, Anderson PA, Thomas JM. Dissolved alkali metals in zeolites. Acc. Chem. Res. 1996;29:23–29.10.1021/ar950152c
  • Pearson RG. Hard and soft acids and bases. J. Am. Chem. Soc. 1963;85:3533–3539.10.1021/ja00905a001
  • Srivastava AK, Misra N. Structures, stability, and electronic properties of novel superalkali-halogen clusters. J. Mol. Model. 2015;21:147. DOI: 10.1007/s00894-015-2693-210.1007/s00894-015-2693-2
  • Kanis DR, Ratner MA, Marks TJ. Design and construction of molecular assemblies with large second-order optical nonlinearities. Quantum chemical aspects. Chem. Rev. 1994;94:195–242.10.1021/cr00025a007

Reprints and Corporate Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

To request a reprint or corporate permissions for this article, please click on the relevant link below:

Academic Permissions

Please note: Selecting permissions does not provide access to the full text of the article, please see our help page How do I view content?

Obtain permissions instantly via Rightslink by clicking on the button below:

If you are unable to obtain permissions via Rightslink, please complete and submit this Permissions form. For more information, please visit our Permissions help page.