Studies on the Quantitative Structure-activity Relationship of Toxicity of Chlorophenol Serial Compounds in the ab initio Methods and Substitutive Position of Chlorine Atom (N_(PCS))

20 Quantum chemical parameters of chlorophenol compounds were fully optimized by using B3LYP method on both 6-31G^＊ and 6-311G^＊ basis sets. These structural parameters are taken as theoretical descriptors, and the experimental data of 20 compounds＇ aquatic photogen toxicity（-lgEC50） are used to perform stepwise regression in order to obtain two predicted -lgEC50 correlation models whose correlation coefficients R^2 are respectively 0.9186 and 0.9567. In addition, parameters of chlorine atom＇s substitutive positions and their correlations （NPCs） are taken as descriptors to obtain another predicted -lgEC50 model with the correlation coefficient R2 of 0.9444. Correlation degree of each independent variable in the three models is verified by using variance inflation factors （VIF） and t value. In the cross-validation method, cross-validation coefficients q^2 of 3 models are respectively 0.8748, 0.9119 and 0.8993, which indicates that the relativity and prediction ability of this model are superior to those of the model obtained by topological and BLYP methods.

Wide Band-gap Two-dimension Conjugated Polymer Donors with Different Amounts of Chlorine Substitution on Alkoxyphenyl Conjugated Side Chains for Non-fullerene Polymer Solar Cells

In this study,wide bandgap(WBG)two-dimensional(2D)copolymer donors(DZ1,DZ2,and DZ3)based on benzodithiophene(BDT)on alkoxyphenyl conjugated side chains without and with different amounts of chlorine atoms and difluorobenzotriazole(FBTZ)are designed and synthesized successfully for efficient non-fullerene polymer solar cells(PSCs).Three polymer donors DZ1,DZ2,and DZ3 display similar absorption spectra at 300-700 nm range with optional band-gap(Egopt)of 1.84,1.92,and 1.97 eV,respectively.Compared with reported DZ1 without chlorine substitution,it is found that introducing chlorine atoms into the meta-position of the alkoxyphenyl group affords polymer possessing a deeper the highest occupied molecular orbital(HOMO)energy level,which can increase open circuit voltage(Voc)of PSCs,as well as improve hole mobility.Non-fullerene bulk heterojunction PSCs based on DZ2:MelC demonstrate a relatively high power conversion efficiency(PCE)of 10.22%with a Voc of 0.88 V,a short-circuit current density(Jsc)of 17.62 mA/cm^2,and a fill factor(FF)of 68%,compared with PSCs based on DZ1:MelC(a PCE of 8.26%)and DZ3:MelC(a PCE of 6.28%).The results imply that adjusting chlorine atom amount on alkoxyphenyl side chains based on BDT polymer donors is a promising approach of synthesizing electron-rich building block for high performance of PSCs.

Chlorinated polymerized small molecule acceptor enabling ternary all-polymer solar cells with over 16.6% efficiency

Recently,all-polymer solar cells(all-PSCs) based on polymerized small molecule acceptors(PSMAs) have achieved significant progress.Ternary blending has proven to be an effective strategy to further boost the power conversion efficiency(PCE) of the all-PSCs.Herein,a new A-DA′D-A small-molecule acceptor-based PSMA(named as PYCl-T) was designed and synthesized,which possesses similar polymer backbone with the widely used PY-IT,but with chlorine substitution on the A-end groups in the A-DA′D-A structure.PYCl-T was then employed as the third component into the PM6:PY-IT system and the ternary all-PSCs based on PM6:PY-IT:PYCl-T demonstrated a high PCE of 16.62%(certified value of 16.3%).Moreover,the PCE of 15.52% was realized in the enlarged ternary all-PSCs with effective area of 1 cm^(2),indicating the great potential in large-scale applications.Moreover,the optimized ternary blend films of PM6:PY-IT:PYCl-T show excellent thermal stability at 150 ℃.This work demonstrates that the utilization of a ternary blend system involving two well-compatible PSMA polymer acceptors is an effective strategy to boost the performance of the all-PSCs.

Conformation preference and related intramolecular noncovalent interaction of selected short chain chlorinated paraffins

Short chain chlorinated paraffins （SCCPs） are not only research focus of environmental issues but also interesting model mol- ecules for organic chemistry which exhibit diverse conformation preference and intramolecular noncovalent interactions （NCIs）. A systematic study was conducted to reveal the conlk）rmation preference and the related intramolecular NCIs in two C^-isomers of SCCPs, 5,5,6,6-tetrachlorodecane and 4,4,6,6-1etrachlorodecane. The overall conformation profile was deter- mined on the basis of relative energies calculated at the MP2/6-311＋＋G（d,p） level with the geometries optimized by B3LYP/6-31 l＋＋G（d,p） method. Then, quantum theory of atoms in molecules （QTAIM） has been adopted to identify the NCls in the selected conformers of the model molecules at both B31~YP/6-31 l＋＋G（d,p） and M06-2X/aug-cc-pvdz level. Different chlorine substitution modes result in varied conformation preference. No obvious gauche effect can be observed tk）r the SCCPs with chlorination on adjacent carbon atoms. The most stable conformer of 5,5,6,6-tetrachlorodecane （tTt） has its three dihedral angles in the T configuration, and there is no intramolecular N（3s found in this molecule. On the contrary, the chlorination on interval carbon atoms favors the adoption of gauche configmation for the H C C CI axis. Not only inlramolecular H-..CI contacts but also H---H interactions have been identified as driving forces to compensate the instability from steric crowding ot the gauche configuration. The gggg and g＇g＇g＇g＇ conformers are the most popular ones, while the populations of tggg and tg＇g＇g＇ conformer are second to those of the gggg and g＇g＇g＇g＇ conformers. Meanwhile, the M06-2X method with large basis sets is preferred for identification of subtle intramolecular NCIs in large molecules like SCCPs.