Instrument SOPS and Info
Bio related:
Autoclaves SOP V1 Young Hall 5047
Computational Chemistry:
Getting Started on the Hoffman2 Cluster
atomistica.online Online resource, which includes an xTB calculator (under online calculator section)!
Best-Practice DFT Protocols for Molecular Computational chemistry
Chromatography:
Crystallography:
WebCSD search (must be on UCLA network or chemistry VPN)
ICSD (Inorganic crystal structure database, for pure inorganic compounds)
Tips for growing crystals Part 1, Part 2, Part 3
GSAS II Guide - tool for refining and fitting PXRD data, Rietveld refinement, and preferential orientation
Nava Lab depository of cif files
Getting Started on the Cambridge Structural Database System
Electrochemistry:
Nava Lab echem SOP for the glovebox
SOP 4 CV (a helpful and practical website for cylic voltammetry)
A Practical Beginner’s Guide to Cyclic Voltammetry (J. Chem. Ed.)
Chemical Redox Agents Geiger Chem. Rev. 1996
Solvent Stability Window (Bard textbook)
EPR:
MATLAB + EasySpin Installation Guide
EasySpin Guide and Files for the tutorial
Gas Chromatography (GC/GC-MS):
General:
Glovebox related:
Guidelines for Bringing Items into the Glovebox
Ketyl radical test (for qualitative testing water and O2 in solvents in the box)
Kinetics
Half-life and Equillibrium constant estimator (uses inputs from compoutation chem (ie Ea, dG rx) to estimate rx times)
Lab Instruments:
Physical Constants/Data
Hans Reich Collection A very good collection of physical data leaning towards organic chemistry data
Water exchange rates of metal ions (Merbach, coord. chem. rev.)
Periodic Table of Ionic Radii (Ram Seshadri, UCSB)
Molecular Single-Bond Covalent Radii for Elements 1–118 (Pekka Pyykko, Eur. J. Chem.), Figure 2 Chart
ALFABET Machine learning prediction for BDEs of organic molecules
Bond Dissociation Energies (BDE) table
Diffusion coefficient (DC) calculator and particle size estimate from DC - for echem and DOESY
Excited State Redox Potentials of organic and metal photocatalysts, Synlett, 2021
NMR related:
Installing Mnova (link)
Obtaining Data From the NMR Instruments V2
Spectral Database for Organic Compounds (SDBS)
NMR Impurities (Organomet. 2010)
NMR Impurities (ORPD 2016)
NMR.io (interactive website with many impurity chemical shifts)
No D NMR for water determination (comprehensive list of water shifts and some impurities like hydroperoxides, JOC 2023)
1H Shift Table from the Hans Reich Collection
31P P(III) NMR shift guide (note, there is a mistake, ppm from H3PO4 not H3PO3)
Mass Spec related:
Mass to formula calculator (epfl)
Mass Spectrometry Adduct Calculator (UC Davis, helps with identifying adducts from ESI-MS)
ChemCalc (check out the exercises)
Spectrometers:
Calculating Solubility via UV-Vis and excel template
Server Access:
Server Instructions (V1)