2011
DOI: 10.1002/qua.23053
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Structural properties and nonlinear optical responses of superatom compounds BF4‐M (M = Li, FLi2, OLi3, NLi4)

Abstract: A new type of superhalogen-(super)alkali compound, BF 4 -M (M ¼ Li, FLi 2 , OLi 3 , NLi 4 ), is theoretically characterized at the MP2/6-311þG(3df) level. The interaction between superhalogen BF 4 and different shaped (super)alkali M is found to be strong and ionic in nature. Bond energies of these BF 4 -M species are in the range of 200.0-226.7 kcal/mol at the CCSD(T)/6-311þG(3df) level, which are much larger than the traditional ionic bond energy of 130.1 kcal/mol of FLi. In addition, different from the alka… Show more

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Cited by 91 publications
(90 citation statements)
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“…In this study, we propose a new series of alkalides using two Li 3 O superalkalis. Li 3 O superalkali has been observed experimentally by Jensen and interesting properties of its compounds have been studied. OLi 3 MLi 3 O (M = Li, Na, and K) alkalides reported here, do not require any ligand.…”
Section: Introductionmentioning
confidence: 99%
See 1 more Smart Citation
“…In this study, we propose a new series of alkalides using two Li 3 O superalkalis. Li 3 O superalkali has been observed experimentally by Jensen and interesting properties of its compounds have been studied. OLi 3 MLi 3 O (M = Li, Na, and K) alkalides reported here, do not require any ligand.…”
Section: Introductionmentioning
confidence: 99%
“…The species with lower ionization energies (IEs) than alkalis, referred to as superalkalis have been extensively studied . These species can be used to design unusual compounds possessing quite interesting properties . They can form novel compounds with aromaticity, enhanced electro‐optical properties and increased gas phase basicity .…”
Section: Introductionmentioning
confidence: 99%
“…[6][7][8][9] Consequently,t here is growing interestb oth in the design of superalkalis [10][11][12][13][14][15] and in findingn ew ways to extend their applications. [16][17][18][19][20][21][22] Interestingly,t he application of superalkalis as building blocks in the design of promising nonlinear optical (NLO) molecules hasb een explored in recent years. [18][19][20][21][22][23][24][25] Firstly,aseries of superalkali-(super)halogen compounds (BLi 6 ) + (X) À (X = F, LiF 2 ,B eF 3 ,a nd BF 4 ) [18] were constructed theoretically and found to have considerable first hyperpolarizabilities( b 0 ).…”
Section: Introductionmentioning
confidence: 99%
“…[16][17][18][19][20][21][22] Interestingly,t he application of superalkalis as building blocks in the design of promising nonlinear optical (NLO) molecules hasb een explored in recent years. [18][19][20][21][22][23][24][25] Firstly,aseries of superalkali-(super)halogen compounds (BLi 6 ) + (X) À (X = F, LiF 2 ,B eF 3 ,a nd BF 4 ) [18] were constructed theoretically and found to have considerable first hyperpolarizabilities( b 0 ). Subse-quently,aclass of superalkali-based electride NLO molecules (M 3 O) + (e@C 20 F 20 ) À (M = Na, K) were designedt hat demonstrated dramatic superalkali effects on the NLO properties.…”
Section: Introductionmentioning
confidence: 99%
“…Furthermore, superhalogens can even oxidize reactionc ounterparts with relatively high ionization potentials, such as molecular oxygen [5] and noble gas atoms. [6] Moreover,s uperhalogens have great potential for use in the synthesis of new chemical compounds, [7][8][9] and for serving as promising buildingb locks of novel functional materials, [10][11][12][13][14][15][16] such as nonlinear opticalm aterials [14,15] and magnetic materials. [16] Also, recent studies have predicted that the superhalogens can be used in tuning the electronic and magnetic properties of traditional materials as new dopants, [17] initiating radical substitution reactions as trigger compounds, [18] and even ionizing benzene [19] and water [20] molecules.…”
Section: Introductionmentioning
confidence: 99%