An innovative type of lithium decahydroborate (Li@B10H14) complex with a basketlike complexant decaborane (B10H14) has been designed using quantum mechanical methods. As Li atom binds in handle fashion to terminal electrophilic boron atoms the basket, its NBO charge q (Li) is found be 0.876, close +1. This shows that ionized form cation and an anion at open end B10H14. The most fascinating feature this doping loosely bound valence electron, which pulled into cavity B10H14 basket become...

The excess electron is a kind of special anion with dispersivity, loosely bounding and other fascinating features, which plays pivotal role (promote to about 10(6) times in (H2O)3{e}) the large first hyperpolarizabilities (β0) dipole-bound clusters. This discovery opens new perspective on design novel nonlinear optical (NLO) molecular materials for electro-optic device application. Significantly, doping alkali metal atoms suitable complexants was proposed as an effective approach obtain...

Nonlinear optical (NLO) materials are the smartest of era, and have ability to generate new electromagnetic fields with changed frequencies, phases, other physical properties. Recently, many cutting edge research reports been focused on NLO especially those which composed sp2 hybridized carbon nanostructures. As nanostructures abundant π-electrons significant delocalization, these potential candidates for modern materials. Generally, can be divided into zero-dimensional fullerenes,...

We report a novel type of organic–inorganic hybrid material with rare two-dimensional nonlinear optical (NLO) properties. The density functional theory (DFT) calculations combined the finite-field (FF) method show that designed molecules (6,9 organo-derivatives B10H14) could carry characteristic NLO properties both organic and inorganic materials. Interestingly, due to their unique V-shaped structures, they have large off-diagonal first hyperpolarizability tensors or anisotropy, which is an...

Excess electron compounds have been proposed to be novel candidates of high-performance nonlinear optical (NLO) materials because their large static first hyperpolarizabilities (β0). To enhance the stability an unstable excess compound (LiCN⋯Li) with extremely β0 value (310196 a.u.), we designed a boron nitride nanotube (BNNT) as protective shield molecule encapsulate it (in theory). The LiCN⋯Li was enhanced: vertical ionization potentials (VIP) increased after encapsulating. Therefore, by...

Soft porous crystals, recognized as the third generation of smart materials, can undergo structural deformations in response to external stimuli, such temperature, pressure, and guest molecules. Currently, dynamic phase transformations soft crystals are predominantly determined through quantitative modeling based on gas adsorption powder X-ray diffraction. Herein, we investigate single-crystal-to-single-crystal transformation covalent organic crystal modeled COF-300 identified nine distinct...

A novel sequence for reversible second-order nonlinear optical (NLO) molecular switching with protonation/deprotonation has been achieved and tuned as well. The NLO first hyperpolarizabilities (beta(0)) low 14 x 10(-30) esu (Off-phase) large 1189 (On-phase) have computed by using density functional theory (DFT). Remarkably differences between the beta(0) values of benzimidazole containing chromophores their deprotonated anions shown significant potential a new type switching,...

On the basis of tubiform [5]cyclacene, a new multilithium salt Li5-[5]cyclacene and electride Li−Li5-[5]cyclacene are designed in theory. As five Li atoms substituting edge H [5]cyclacene form noncentrosymmetric Li5-[5]cyclacene, natural bond orbital (NBO) charges these (Li+ = 0.840) show that is salt. The β0 value greatly increased about 1200 times from 7 ([5]cyclacene) to 7938 au (Li5-[5]cyclacene) by lithiation effect. Specially, Li-doped effect on static first hyperpolarizability has...

Abstract The unusual properties of species with excess electrons have attracted a lot interest in recent years due to their wide applications many promising fields. In this work, we find that the electron could be effectively bound by B atoms boron nitride nanotube (BNNT), which is inverted pyramidally distributed from B‐rich edge N‐rich edge. Further, Li@ ‐BNNT and N are designed doping Li atom two edges BNNT, respectively. Because interaction between 2s valence becomes loosely electron....

We present the design of fluoro derivatives B10H14 and Li@B10H14 baskets. A synergistic effect conical push inward pull (reported independently in previous lithium nonlinear optical (NLO) complexes) has been explored these to achieve a robustly large NLO response higher vertical ionization potential. Li@1,3,6,9-F4B10H10, Li@6,9-F2B10H12, Li@2,4,6,9-F4B10H10 exhibit first hyperpolarizability (β0) values as 181 624, 133 199, 32 314 au; their potentials are 6.45, 6.30, 6.78 eV, respectively....

On the basis of famous staggered biphenalenyl diradical π dimer 1, eclipsed (1a), with no centrosymmetry, was obtained by rotating a layer 1 60° around its central axis. Furthermore, carbon atoms and 1a were substituted boron nitrogen to form 2 2a novel 2e-12c bond. We found that bond is formed electron pair occupied orbital phenalenyl monomer atom unoccupied atom. As result bond, exhibit fascinating interlayer charge-transfer transition character, which results in significant difference...

On the basis of n-acenes (n = 1, 2, 3 and 4), α-Li@n-acenes β-Li@n-acenes salts were selected to investigate how increasing number n conjugated benzenoid rings affects linear nonlinear optical responses. The are obtained by a lithium atom substituting α-H β-H, respectively. In present work, both ab initio (HF MP2) DFT (B3LYP, BhandHLYP, M05-2X, CAM-B3LYP) methods adopted calculate polarizability (α0) first hyperpolarizability (βtot) salts. MP2 results show that α0 values classes increase...

How do the number and location of lithium atoms affect first hyperpolarizability (βtot) graphene? In this paper, based on pentacene, a series graphene (multi)lithium salts Lin@pentacene (n = 1, 2, 3, 4, 5, 6) have been designed to answer question. βtot obviously increases stepwise with an increase in atoms: 1369−1843 for Li@pentacence < 3510−4081 Li2@pentacence 6933−7934 Li3@pentacence 11 188−12 145 Li4@pentacence 14 904 au Li5@pentacence, which are much larger than pentacence. This pattern...

This study spotlights the fundamental insights about structure and static first hyperpolarizability ( β ) of a series 2,4‐dinitrophenol derivatives (1–5), which are designed by novel bridging core modifications. The central modifications show noteworthy effects to modulate optical nonlinear properties in these derivatives. derivative systems significantly large amplitudes as compared parent system 1 , 4, 46, 66, 90% larger for 2, 3, 4 5 respectively, at Moller–Plesset (MP2)/6‐31G* level...

Very recently, tubiform multilithium salts have been investigated as new candidates for high-performance nonlinear optical (NLO) materials because of their large static first hyperpolarizability (β0) (J. Phys. Chem. C 2009, 113, 4984−4986). The interesting question how to further enhance the β0 value salt, by widening or lengthening cyclacene, is studied in this work. On one hand, effect on using Lin-[n]cyclacene (n = 5–8). We found that (15497 au) Li8-[8]cyclacene 3 times larger than 5028...

In the current work, a series of bithiopheneimide (BTI)-based D–A copolymers were investigated based on reported PDTSBTI (1) to screen excellent molecules toward organic photovoltaic (OPV) donor materials. It is found that PCE proposed derivative 4, where silicon atom replaced with vinyl and cyano groups DTS unit, shows 70 percent improvement by Scharber diagrams compared its prototype 1. Then, charge transfer dynamics 1/PC71BM 4/PC71BM investigated, including intermolecular (inter-CT)...

Adamantane (Ad) is the parent molecule of diamondoids, which has been subject much chemical interest because its highly symmetric cage structure. Many valuable papers demonstrated that H atom methine position in Ad reactive. Compared with carbon structures such as graphene and single-walled nanotubes (SWCNTs), only possesses σ bonds. In this work, we report a quantum calculation on three complexes (Ad-Li, Ad-Na, Ad-K), were obtained by substituting alkali metal (Li, Na, K). Interestingly,...