The tag has no wiki summary.

learn more… | top users | synonyms

1
vote
1answer
24 views

What is the energy change of ethene reacting with hydrogen gas?

$\ce{CH2CH2(g) + H2(g) -> CH3CH3(g)}$ Using this table, source: http://www.kentchemistry.com/images/links/Kinetics/TB08_003.GIF ...
1
vote
1answer
44 views

Why isn't ΔG equal to zero for this equilibrium reaction?

In the reaction $\ce{E(g) <=> P(g)}$ at 25°C, equilibrium is reached when the pressure of the product is 0.100 that of the reactant. What is $\Delta G$ in joules? Using $\Delta G = \text{RT} ln ...
4
votes
1answer
78 views

Activated Complex Products/Reactants

We know that an activation complex is the temporary unstable compound formed when activation energy is reached. But what dictates whether the products are indeed going to be products or if they become ...
1
vote
1answer
42 views

Clarifications on the calculation of the $\Delta\mathrm{G}$ of a reaction

I'm trying to calculate the $\Delta\mathrm{G}$ of the following reaction. Are my calculations correct? I'm also a bit puzzled, 'cause this is a endoergonic reaction right? But the $\Delta\mathrm{G}$ ...
1
vote
1answer
147 views

how is the relation between Gibbs free energy and cell potential?

First of all what is exactly Gibbs free energy in regards to an electrochemical process? How can we visualise it? How does Gibbs free energy change in an electrochemical reaction? How is it related to ...
1
vote
1answer
770 views

Derivation of relationship between equilibrium constant and Gibbs free energy change

Why is $\Delta G=\Delta G^o+RT\ln Q?$ It feels like all online sources were written for introductory Chemistry students! Where do I find a rigorous proof of this identity? Greatly appreciate it!
2
votes
2answers
912 views

Derivation of relationship between Gibbs free energy and electrochemical cell potential

Why is $\Delta G=-nFE?$ I don't understand what the motivation is behind this definition. Was it derived or just given? The textbook provides no justification for this equation. In fact, much of ...
7
votes
2answers
442 views

Transition state and free energy

I would appreciate if someone could clarify this for me. We have products A+B combining to form C+D through the transition state X. First of all, are all reactions at least virtually reversible? Is ...
1
vote
0answers
66 views

bond energy calories

I am attempting to optimize interactions for a series of random and test molecules to a protein using docking software. The software uses QM/MMGBSA to calculate free energy in joules (yes it is not a ...
7
votes
1answer
5k views

Difference between exothermic and exergonic

In High School I learned that an exothermic reactions releases energy, while an endothermic reaction needs energy to occur. Now I learned that there is a separate, somewhat similar classification ...
0
votes
1answer
206 views

Software Bond Dissociation Energies, Bond Energy and Hybridization with Polarity

I want to calculate BDE to measure the cost of hybridization of two molecules. There are many examples of protein ligand docking on the internet but there are no examples of hybridization of ligand to ...
0
votes
1answer
291 views

Calculating bond disassociation energy and bond energy for ATP [closed]

I'd like to calculate Bond Dissociation Energy and Bond Energy for ATP to a similar molecule. What free (at least for academic use) computer programs which natively support and document BDE? If you ...
2
votes
1answer
483 views

Is the activation barrier of a reaction related to the free energy or heat of formation of its reactants?

The energy barrier for activation appears in the derivation of a bimolecular reaction through collision or transition state theory, but it seems that from looking at diagram such as this one it seems ...
3
votes
1answer
211 views

How is hydration free energy of a solute measured experimentally?

I am reading a paper (Shirts, M. R.; and Pitera, J. W. and Swope, W. C. and Pande, V. S. J. Chem. Phys. 2003, 119, 5740-5761). Near the beginning of the paper (page 5745), the authors state: ...
1
vote
0answers
126 views

Minimizing Gibbs free energy with Helmholtz free energy expressions

If I have an expression for the Helmholtz free energy (from statistical associating fluid theory for a polymer system), can I still find the Gibbs free energy minimum under constant $T,P$ conditions? ...
1
vote
1answer
99 views

Software for chemical reaction simulation in ICE

I want to study what happens in a internal combustion engine in which fossil fuels are mixed along with other chemical additives. Example: Acetone drastically reduces surface tension. Most fuel ...
4
votes
1answer
1k views

How to calculate the solubility of CaF₂ at different temperatures?

By 25° Celsius, I used the free energy table for $\small G$ for the reaction and got $\small K_{sp}= 10^{-9.02}$. I now need to find out what the solubility is by 10, 20 and 30°C. Could you ...
1
vote
0answers
32 views

Should the anode potential be increased or decreased to generate current?

I am taking a course on fuel cells and we were talking about the activation energy needed to start a chemical reaction. I would think that the answer to this question is that the anode potential ...
2
votes
2answers
426 views

How do I find change in Gibbs free energy of this reaction?

How do I find the change in Gibbs free energy of the reaction $\ce{H_2 + \frac{1}{2}O_2 -> H_2O}$ when it is at $\ce{75}$°$\ce{C}$ and $\ce{1 atm}$. Do I calculate the Gibbs free energy of each ...
6
votes
1answer
818 views

What does “reaction coordinate” mean?

I'm familiar with the concept of a reaction coordinate from high school chemistry as some generic conformational parameter that all of the intermediate states of a chemical reaction lie upon. ...
9
votes
1answer
764 views

How are $\sigma$ and $\sigma^\pm$ determined in Hammett plots?

The Hammett plot is commonly invoked in organic chemistry to reason about the plausibility (or implausibility) of various reaction mechanisms. The vertical axis is essentially the logarithm of an ...
9
votes
2answers
650 views

Gibbs free energy-minimum or zero?

A reaction proceeds towards the direction of lesser Gibbs Free energy (at constant T and P). So, we could say that Gibbs free energy at equilibrium is minimum. On the other hand, we have $$\Delta ...