Results 191 to 200 of about 46,736 (253)

2-[(2,5-Di-methyl-phen-yl)amino]-quinoline-3-carb-oxy-lic acid. [PDF]

IUCrdata
Ji X, Long S.
europepmc   +1 more source

Unlocking n‐alk‐1‐ynes conformers: Quantum “trigger finger” versus “stiff joint” conformations

Smart Molecules, EarlyView.
Quantum chemical analysis reveals the unique function of n‐alk‐1‐yne terminus as a Quantum “Trigger Finger,” exhibiting two near‐isoenergetic conformers (Cs ${\mathrm{C}}_{s}$and C1 ${\mathrm{C}}_{1}$) locked by a symmetric high barrier. This contrasts with the lower asymmetric barrier of the conventional asymmetric “Stiff Joint” alkyl chain.
Ioan Bâldea
wiley   +1 more source

Assessing the Limits of the "Lego-Brick" Approach: Equilibrium Structures of Strained and Flexible Cyclic Molecules. [PDF]

J Phys Chem A
Alessandrini S, Savarese A, Melosso M, Bizzocchi L, Puzzarini C.   +4 more
europepmc   +1 more source

Unraveling the effect of topological structures of B/N‐doped conjugated macrocycles on spectral properties: A computational study

Smart Molecules, EarlyView.
Herein, we constructed a series of fully B‐doped, fully N‐doped and hybrid B/N‐doped conjugated macrocycles considering three key topological factors. At a fixed ring size, the spectra initially redshift then blueshift with varying B/N ratio, while ring size exhibits negligible impact on spectra.
Wen‐Yu Guo, Yi Zeng, Yu‐Meng Xu, Pang‐Kuan Chen, Xiao‐Yan Zheng   +4 more
wiley   +1 more source

Deprotonation- and TICT-triggered ultra-large Stokes shift of aqueous NIR-emissive hydroxylstryryl-pyridinium derivatives. [PDF]

RSC Adv
Lu X, Xiong L, Zhang Z, Yang H, Li E, Zhang H.   +5 more
europepmc   +1 more source

A lysosome‐targeted ultra‐sensitive viscosity probe for monitoring viscosity alterations during chemotherapy

Smart Molecules, EarlyView.
A novel chemosensing platform based on a molecular rotor architecture is established for specific, dynamic detection of lysosomal viscosity. The platform allows real‐time tracking of lysosomal viscosity fluctuations induced by various chemotherapeutic agents, highlighting its significant potential as a powerful tool for early cancer diagnostics and ...
Haoyang Song, Hui Bian, Lei Liu, Gahyeon Park, Bingqing Sun, Qiongzheng Hu, Juyoung Yoon   +6 more
wiley   +1 more source

Fast Generation of Simulation-Quality Structural Ensembles of Mixed-Chirality Cyclic Peptides via Diffusion Models. [PDF]

J Chem Theory Comput
Bayaraa N, Secor M, Descoteaux ML, Lin YS.   +3 more
europepmc   +1 more source

Organotitanyl “TiCp” Fragment Capping the Bowl‐Shaped Unit in the Ternary Anion [(Cp)Ti(Sn3Bi3)]2−

Zeitschrift für anorganische und allgemeine Chemie, EarlyView.
A novel ternary anion, [(η5‐Cp)Ti(Sn3Bi3‐κ3)]2− composed of a cyclopentadienyl titanium fragment coordinated by a Sn3Bi3 bowl‐shaped cluster unit, is reproted. Unlike homoatomic nine‐atom clusters of heavier tetrel elements, which retain their identity upon dissolution, intermetalloid clusters are not formed directly from ternary alkali‐metal alloys in
C. E. Fajman, M. Botta, V. Hlukhyy, T. F. Fässler   +3 more
wiley   +1 more source

Functionalized Cytisine Squaramides: Synthesis, Structural Elucidation, and Co-Crystallization. [PDF]

Molecules
Przybył AK, Mintianska A, Huczyński A, Janczak J.   +3 more
europepmc   +1 more source

Complex Chemistry of a Chiral Terpyridine Ligand Based on (1R)‐(+)‐Camphor

Zeitschrift für anorganische und allgemeine Chemie, EarlyView.
From (1R)‐(+)‐camphor, a chiral terpyridine ligand is accessible in a few steps that coordinates to divalent metal ions of the first and second transition metal row. From structural characterization, the steric repulsion of the two equatorial methyl groups of the tetrahydromethanoquinoline units becomes evident, which causes cyclometalation of the ...
Julia Ehrhard, Marc H. Prosenc, Werner R. Thiel   +2 more
wiley   +1 more source